発表論文(発表年による分類)

当グループの研究成果目録はこちらよりお越しください。

2012 2011 2010 2009 2008 2007
2006 2005 2004 2003 2002 -2001  

2012

  1. "Theoretical Study on the Transition-Metal Oxoboryl Complex: M-BO Bonding Nature, Mechanism of the Formation Reaction, and Prediction of a New Oxoboryl Complex"
    Zeng, G.; Sakaki, S. Inorg. Chem. 51, 4597-4605 (2012)
  2. "Two-step Evaluation of Potential Energy Surface and Binding Energy of van der Waals Complexes"
    Deshmukh Milind M. and Shigeyoshi Sakaki, J. Comput. Chem., 33, 617-628 (2012).
  3. "Systematic assessment on aqueous pKa and pKb of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations"
    Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki, International Journal of Quantum Chemistry, 112, 103-112 (2012).
  4. "Theoretical Study of Inverted Sandwich Type Complexes of 4d Transition Metal Elements: Interesting Similarities to and Differences from 3d TransitionMetal Complexes"
    Yusaku I, Kurokawa, Yohsihide Nakao, and Shigeyoshi Sakaki, J. Phys. Chem. A, 2012, 116, 2292-2299.

Top

2011

  1. "Solvation structure of coronene-transition metal complex: a RISM-SCF study", H. Sato, C. Kikumori, S. Sakaki, Phys. Chem. Chem.. Phys. 13 (1):309-313 (2011).
  2. "Multi-State CASPT2 Study of Native Iron(III)-dependent Catechol Dioxygenase and Its Functional Models: Electronic Structure and Ligand-to-Metal Charge-Transfer Excitation", Naoki Nakatani, Yutaka Hitomi, and Shigeyoshi Sakaki, J. Phys. Chem. B, 2011, 115, 4781–4789.
  3. "Theoretical Study of Photoinduced Epoxidation of Olefins Catalyzed by Ruthenium Porphyrin", Atsushi Ishikawa* and Shigeyoshi Sakaki, J. Phys. Chem. A, 2011, 115, 4774–4785.
  4. "Theoretical Study of Metallasilatranes; Bonding Nature and Prediction of New Metallasilatrane", Shigeyoshi Sakaki,* Daisuke Kawai, and Shinya Tsukamoto, Collection of Czechoslovak Chemical Communications, 2011, 76, 619-629.
  5. "A resonance theory consistent with Mulliken-population concept", Ikeda, A.; Nakao, Y.; Sato, H.; Sakaki, S. Chem. Phys. Lett. 2011, 505, 148-153 .
  6. "Noble Reaction Features of Bromoborane in Oxidative Addition of B－Br s-Bond to M(PMe3)2 (M= Pt or Pd): Theoretical Study", Guixiang Zeng and Shigeyoshi Sakaki, Inorg. Chem., 2011, 50, 5290-5297.
  7. "Theoretical Study of Pt(PR3)2(AlCl3) (R=H, Me, Ph, or Cy) Including an Unsupported Bond between Transition Metal and Non-Transition Metal Elements; Geometry, Bond Strength, and Prediction", Shinya Tsukamoto and Shigeyoshi Sakaki, J. Phys. Chem. A, 2011, 115, 8520-8527.
  8. "Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid aproach of accurate quantum chemical method and statistical mechanics", Daisuke Yokogawa, Kohei Ono, Hirofumi Sato, Shigeyoshi Sakaki, Dalton Trans, 2011, 40, 11125-11130.
  9. "Theoretical Study on High-Spin to Low-Spin Transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-Induced Entropy Decrease", Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, Shigeyoshi Sakaki, Chem. Phys. Lett. 2011, 511, 399-404.
  10. "Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum", Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, Chizuko Kabuto, Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki, Organometallics, .2011, 30, 4515.
  11. "Theoretical Study of Magnesium Fluoride in Aqueous Solution" Shibata, N.; Sato, H.; Sakaki, S.; Sugita, Y. J. Phys. Chem. B, 2011, 115, 10553-10559.
  12. "Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor" Kazuhide Ichikawa, Ayumu Wagatsuma, Yusaku I. Kurokawa, Shigeyoshi Sakaki, Akitomo Theor. Chem. Acc., 130, 2011, 237-250.
  13. "Binding energy of gas molecule with two pyrazine molecules as organic linker in meal-organic framework: its theoretical evaluation and understanding of determining factors" Milind Deshmukh, Shigeyoshi Sakaki, Theor. Chem. Acc., 130, 2011, 475-482.

Top

2010

  1. "An Integral Equation Theory for Structural Fluctuation in Molecular Liquid” D. Yokogawa, H. Sato, S. Sakaki, Chem. Phys. Lett., 487, 241-245 (2010).
  2. "Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)2, (N2O)2, (CO2)2 and (HCHO)2” H. Sato, S. Sakaki, Y. Sakamoto, M. Kawasaki, Chem. Lett., 39, 296-297 (2010).
  3. "Abinitio Study on SN2 Reaction of Methyl p-Nitrobenzenesulfonate and Chloride Anion in [mmim] [PF6]” S. Hayaki, K. Kido, H. Sato, S. Sakaki, Phys. Chem. Chem. Phys., 12, 1822-1826 (2010).
  4. "Aqueous Solvation of p-aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence” D. Yokogawa, H. Sato, S. Sakaki, Y. Kimura, J. Phys. Chem., 114, 910-914 (2010).
  5. "{2+2} Cycloaddition of Alkyne with Titanium-Imido Complex. Theoretical Study of Determining Factor of Reactivity and Regioselectivity”N. Ochi, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 114, 659-665 (2010).
  6. "Comparison of Electronic Structures and Light-induced Excited Spin State Trapping between [Fe(2-picolylamine)3]2+ and Its Iron(III) Analogue" H. Ando, Y. Nakao, H. Sato, S. Sakaki, Dalton Trans., 39, 1836-1845 (2010).
  7. "Pd(II)-Promoted Direct Cross-Coupling Reaction of Arenes via Highly Regioselective Aromatic C-H Activation: A Theoretical Study", A. Ishikawa, Y. Nakao, H. Sato, S. Sakaki, Dalton Trans., 39, 3279-3289 (2010).
  8. "Electronic structure of four-coordinate iron(I) complex supported by a bis(phosphaethenyl)pyridine ligand", Y. Nakajima, Y. Nakao, S. Sakaki, Y. Tamada, T. Ono, F. Ozawa, J. Am. Chem. Soc., 132, 9934-9936 (2010).
  9. "Selective formation and efficient photocurrent generation of [70]fullerene-single-walled carbon nanotube composites", T. Umeyama, N. Tezuka, S. Seki, Y. Matano, M. Nishi, K. Hirao, H. Lehtivuori, N. V. Tkachenko, H. Lemmetyinen, Y. Nakao, S. Sakaki, H. Imahori, Adv. Mater., 22, 1767-1770 (2010).
  10. “Spin-orbit coupling in a model Hamiltonian for d-d excited states of Ni2+ ion aqueous solution” S. Iuchi, S. Sakaki, Chem. Phys. Lett., 485, 114-118 (2010).
  11. "Inverted Sandwich Type Dinuclear Chromium(I) Complex and Its Analogues of Scandium(I), Titanium(I), Vanadium(I), Manganese(I), and Iron(I): Theoretical Study of Electronic Structure and Bonding Nature", Yusaku I. Kurokawa, Yoshihide Nakao, and Shigeyoshi Sakaki, J. Phys. Chem. A 2010, 114, 1191–1199.
  12. "Theoretical Study of Excited States of Pyrazolate- and Pyridinethiolate-Bridged Dinuclear Platinum(II) Complexes: Relationship between Geometries of Excited States and Phosphorescence Spectra Ken Saito, Yoshihide Nakao, Keisuke Umakoshi, and Shigeyoshi Sakaki*, Inorg. Chem., 2010, 49, 8977–8985.
  13. "Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior", Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Takahito Watanabe, Hisako Hashimoto and Hiromi Tobita, Organometallics, 2010, 29, 6267–6281.
  14. " Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl D-Glucosides under Basic Condition: Reasons for Higher Reactivity of beta-Anomer", Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, J. Org. Chem. 75 (24), 8400-8409 (2010).

Top

2009

  1. A Systematic Understanding of Orbital Energy Shift in Polar Solvent”,
    K. Iida, D. Yokogawa, H. Sato, S. Sakaki, J. Chem. Phys., 130, 044107 (2009).
  2. Analytical Energy Gradient for Reference Interaction Site Model Self-Consistent-Field Explicitly Including Spatial Electron Density Distribution” D. Yokogawa, H. Sato, S. Sakaki, J. Chem. Phys., 131, 214504 (2009).
  3. “Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?” N. Nakatani, Y. Nakao, H. Sato, S. Sakaki, Chem. Lett., 38, 958-959 (2009)
  4. "A First Principle Theory for pKa Prediction at Molecular Level: pH Effects based on Explicit Solvent Model", K. Kido, H. Sato, S. Sakaki, J. Phys. Chem. B, 113, 10509-10514 (2009).
  5. “Thermal Degradation of Methyl β-D-glucoside as a Model of Cellulose. A Theoretical Study of Reaction Mechanism”, T. Hosoya, Y. Nakao, H. Sato, H. Kawamoto, S. Sakaki, J. Org. Chem., 74, 6891-6894 (2009).
  6. “New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Flexible Electronic Structure and Interesting Reactivity for Oxidative Addition”, N. Ochi, Y. Nakao, H. Sato, Y. Matano, H. Imahori, S. Sakaki, J. Am. Chem. Soc., 131, 10955-10963 (2009).
  7. “Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes”, A. Ishikawa, Y. Nakao, H. Sato, S. Sakaki, Inorg. Chem., 48, 8154-8163 (2009).
  8. “Carbon Dioxide Capture at Molecular Level”, K. Iida, D. Yokogawa, A. Ikeda, H. Sato, S. Sakaki, Phys. Chem. Chem. Phys., 11, 8556-8559 (2009).
  9. 192. “A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids”, S. Hayaki, K. Kido, D. Yokogawa, H. Sato. S. Sakaki, J. Phys. Chem. B, 113, 8227-8230 (2009).
  10. “Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme and Basis Set”
    A. Ikeda, Y. Nakao, H. Sato, S. Sakaki, J. Chem. Theor. Comp., 5, 1741-1748 (2009).
  11. “A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity”, Y.-y. Ohnishi, Y. Nakao, H. Sato, Y. Nakao, T. Hiyama, S. Sakaki, Organometallics, 28, 2583-2594 (2009)
  12. “Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: “Oxygen Activation” vs. “Substrate Activation", N. Nakatani, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. B, 113, 4826-4836 (2009).
  13. “A Highly Parallelizable Integral Equation Theory for Three-Dimensional Solvent Distribution Function: Application to Biomolecules”, D. Yokogawa, H. Sato, T. Imai, S. Sakaki, J. Chem. Phys.,130, 064111 (2009).
  14. “A Systematic Understanding of Orbital Energy Shift in Polar Solvent”, K. Iida, D. Yokogawa, H. Sato, S. Sakaki, J. Chem. Phys., 130, 044107 (2009)
  15. “How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction”, M. Ray, Y. Nakao, H. Sato, H. Sakaba, S. Sakaki, Organometallics, 28, 65-73 (2009).
  16. “Theoretical Prediction of O–H, Si–H, and Si–C σ-bond Activation Reactions by Titanium(IV)-Imido Complex”, N. Ochi, Y. Nakao, H. Sato, S. Sakaki, Can. J. Chem., 87, 1415-1424 (2009)
  17. “Direct observation of the energy gap in lutetium bisphthalocyanine thin films”, R. Murdey, M Bouvet M, M Sumimoto, S Sakaki, N Sato, Synthetic Metals, 159, 1677-1681 (2009).
  18. “Luminescent Heteropolynuclear Compelxes of 3,5-Dimethylpyrazolate [Pt2Au2M2(Me2pz)8] (M=Ag, Cu) Showing the Synergistic Effect of Three Transition Elements in the Excited State”, Keisuke Umakoshi, Keizo Saito, Yasuhiro Arikawa, Masayoshi Onishi, Shoji Ishizaka, Noboru Kitamura, Yoshihide Nakao, and Shigeyoshi Sakaki, Chemistry, A Eur. J., 15, 4238-4242 (2009).
  19. “Bonding nature of open-lantern-type dinuclear Cr(II) complexes. Theoretical study with the MRMP2 Method”, Yusaku I, Kurokawa, Yohsihide Nakao, and Shigeyoshi Sakaki, J. Phys. Chem. A, 2009, 113, 3202-3209

Top

2008

  1. “Reply to Comment on A New Population Analysis: Dipole-Moment Conserving Charge-Set ‘H. Sato, S. Sakaki, Chem. Phys. Lett., 434, 165 (2007)’”H. Sato, S. Sakaki, Chem. Phys. Lett., 450, 171-174 (2008)
  2. “Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P, N2, X-Mixed Donor Ligands for Designing Reactive Transition-Metal Complexes”, Y. Matano, T. Miyajima, N. Ochi, T. Nakabuchi, M. Shiro, Y. Nakao, S. Sakaki, H. Imahori, J. Am. Chem. Soc.,130, 990-1002 (2008).
  3. “Synthesis of thiophene-containing hybrid calixphyrins of the 5,10-porphodimethene type”, Y. Matano, T. Miyajima, N. Ochi, Y. Nakao, S. Sakaki, H. Imahori, J. Org. Chem., 73, 5139-5142 (2008).
  4. “Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes”, Y. -y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 112, 1946-1955 (2008).
  5. “Theoretical Study of Pyrazolate-Bridged Dinuclear Platinum(II) Complexes: Interesting Potential Energy Curve of the Lowest Energy Triplet Excited State and Phosphorescenece Spectra”, K. Saito, Y. Nakao, S. Sakaki, Inorg. Chem., 47, 4329-4337 (2008).
  6. “Heteropolynuclear Complexes of 3, 5-Dimethylpyrazolate [Pt2M4(Me2Pz)8] (M = Ag, Cu). Highly Luminescent Character of the Triplet Excited State Based on Mixed-Metal Cores”, K. Umakoshi, T. Kojima, K. Saito, S. Akatsu, M. Onishi, S. Ishizuka, N. Kitamura, Y. Nakao, S. Sakaki, Y. Ozawa, Inorg. Chem.,47, 12, 5033-5035 (2008).
  7. “Regioselective β-Metalation of meso-phosphanylporphyrins. Structure and Optical Properties of Porphyrin Dimers Linked by Peripherally Fused Phosphametallacycles”, Y. Matano, K. Matsumoto, Y. Nakao, H. Uno, S. Sakaki, H. Imahori, J. Am. Chem. Soc., 130, 4588-4589 (2008).
  8. “Solvation Effects in Oxidative Addition Reaction of Methyliodide to Pt(II) Complex: A Theoretical Study with RISM-SCF Method”, S. Hayaki, D. Yokogawa, H. Sato, S. Sakaki, Chem. Phys. Lett., 458, 329-332 (2008).
  9. “Study of the Temperature Dependence of the Reaction of NO3 with CH3I and the Estimation of Its Impact on Atmospheric Iodine Chemistry”
    Y. Nakano, H. Ukeguchi, T. Ishiwata, Y. Kanaya, H. Tachikawa, A. Ikeda, S. Sakaki, M. Kawasaki, Bull. Chem. Soc. Jpn., 81, 938-946 (2008).
  10. “Why Does Fluoride Anion Accelerate Transmetallation Between Vinylsilane and Palladium(II)-Vinyl Complex? Theoretical Study”, A. Sugiyama, Y.-y. Ohnishi, M. Nakaoka, Y. Nakao, H. Sato, S. Sakaki, Y. Nakao, T. Hiyama, J. Am. Chem. Soc.,130, 12975-12985 (2008).

Top

2007

  1. “Binding Energies of Transition Metal Complexes of Large π-Conjugate Systems. Unexpectedly Large Underestimation by the DFT method”, A. Ikeda, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 111, 7124-7132 (2007).
  2. “Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism”, T. Amano, N. Ochi, H. Sato, S. Sakaki, J. Am. Chem. Soc., 129, 8131-8138 (2007).
  3. “A New Population Analysis: Dipole-Moment-Conserving Charge-Set”, H. Sato, S. Sakaki, Chem. Phys. Lett. 434, 165-169 (2007).
  4. “Localization or Delocalization in the Electronic Structure of Creutz-Taube-Type Complexes in Aqueous Solution”, D. Yokogawa, H. Sato, Y. Nakao, S. Sakaki, Inorg. Chem., 46, 1966-1974 (2007).
  5. “Polyatomic Molecules in Condensed Phase: Bond Order Index and Solvation Energy Studied by RISM-SCF Theory”, H. Sato, D. Yokogawa, S. Sakaki, Cond. Matt. Phys., 10, 373-380 (2007).
  6. “Effective Interaction Energy of Water Dimer at Room Temperature: An Experimental and Theoretical Study”, T. Nakayama, H. Fukuda, T. Kamikawa, Y. Sakamoto, A. Sugita, M. Kawasaki, T. Amano, H. Sato, S. Sakaki, I. Morino, G. Inoue, J. Chem. Phys., 127, Art. No.134302 (2007).
  7. “Solvation Effect on the Interaction between Sodium and Chloride Ions in Aqueous Solution: An Analysis Based on the New Resonance Theory”, A. Ikeda, D. Yokogawa, H. Sato, S. Sakaki, Int. J. Quant. Chem., 107, 3132-3136 (2007).
  8. “Electronic Structure and Solvation Structure of [Ru(CN)6](4–/3–) in Aqueous Solution: A RISM-SCF Study”, H. Sato, I. Kawamoto, D. Yokogawa, S. Sakaki, J. Mol. Liq., 136, 194-198 (2007).
  9. “Alternative Couplings of Solute-Solvent Interaction in RISM-SCF Method”, H. Sato, D. Yokogawa, S. Sakaki, J. Mol. Liq., 136, 190-193 (2007).
  10. “Energy Partitioning on Intermolecular Interactions: Ab Initio Monte Carlo Study of Water Dimer”, T. Amano, H. Sato, S. Sakaki, Cond. Mat. Phys., 10, 463-470 (2007).
  11. “Binding Energies and Bonding Nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl). Theoretical Study”, A. Ikeda, Y. Kameno, Y. Nakao, H. Sato, S. Sakaki, J. Organomet. Chem., 692, 299-306 (2007).
  12. " Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes: Interesting Bonding Nature and Relative Stability", M. Ray, Y. Nakao, H. Sato, S. Sakaki, Organometallics, 26, 4413-4423 (2007).
  13. “Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction”, Y.-y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 111, 7915-7924 (2007).
  14. “Theoretical Study of C-H and N-H -Bond Activation Reactions by Titanium(IV)-Imido Complex. Good Understanding Based on Orbital Interaction and Theoretical Proposal for N-H -Bond Activation of Ammonia”, N. Ochi, Y. Nakao, H. Sato, S. Sakaki, J. Am. Chem. Soc., 129, 8615-8624 (2007).
  15. “Binding Energy of Transition-Metal Complexes with Large -Conjugate Systems. Density Functional Theory vs. Post-Hartree-Fock Methods”, A. Ikeda, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 111, 7124-7132 (2007).
  16. “The Barrier Origin on the Reaction of CO2 + OH– in Aqueous Solution”, K. Iida, D. Yokogawa, H. Sato, S. Sakaki, Chem. Phys. Lett., 443, 264-268 (2007).
  17. “Theoretical Study of Low-Spin, High-Spin, and Intermediate-Spin States of [FeIII(pap)2]+ (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of Light-Induced Excited Spin State Trapping”, H. Ando, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 111, 5515-5522 (2007).

Top

2006

  1. “An Integral Equation for 3D Solvation Structure: A New Procedure Free from 3D Fourier Transformation”, D. Yokogawa, H. Sato, S. Sakaki, Chem. Phys. Lett., 432, 595-599 (2006).
  2. “New Evaluation of Reconstructed Spatial Distribution Function from Radial Distribution Functions”, D. Yokogawa, H. Sato, S. Sakaki, J. Chem. Phys., 125, Art.No. 114102 (2006).
  3. “Phosphorous-Containing Hybrid Calixphyrins: Promising Mixed-Donor Ligands for Visible and Efficient Palladium Catalysts”, Y. Matano, T. Miyajima, T. Nakabuchi, H. Imahori, N. Ochi, S. Sakaki, J. Am. Chem. Soc., 128, 117600-11761 (2006).
  4. “Discrete Sandwich Compounds of Monolayer Palladium Sheets”, T. Murahashi, M. Fujimoto, M. Oka, Y. Hashimoto, T. Uemura, Y. Tatsumi, Y. Nakao, A. Ikeda, S. Sakaki, H. Kurosawa, Science, 313, 1104-1107 (2006).
  5. “Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction”, M. Ray, Y. Nakao, H. Sato, H. Sakaba, S. Sakaki, J. Am. Chem. Soc., 128, 11927-11939 (2006).
  6. “Deep Blue Mixed-Valent PtIII-PtIII-PtII Complex [Pt3Br2(μ-pz)6] (pz = pyrazolate) Showing Valence-Detrapping Behavior in Solution”, K. Umakoshi, T. Kojima, Y. H. Kim, M. Ohnishi, Y. Nakao, S. Sakaki, Chem. Eur. J., 12, 6521-6527 (2006).
  7. “Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure”, K. Saito, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 110, 9710-9717 (2006).
  8. “New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory”, A. Ikeda, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A 110, 9028-9030 (2006).
  9. “Solvation Effect on Resonance Structure: Extracting Valence Bond-like Character from Molecular Orbitals”, A. Ikeda, D. Yokogawa, H. Sato, S. Sakaki, Chem. Phys. Lett., 424, 449-452 (2006).
  10. “Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules”, Y.-y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki, Organometallics, 25, 3352-3363 (2006).
  11. “Analysis on Solvated Molecules with a New Energy Partitioning Scheme for Intra and Interatomic Interactions”, H. Sato, S. Sakaki, J. Phys. Chem. B 110, 12714-12720 (2006).

Top

2005

  1. “A New Method to Reconstruct Three-Dimensional Spatial Distribution Function from Radial Distribution Function in Solvation Structure”, D. Yokogawa, H. Sato, S. Sakaki, J. Chem. Phys., 123, Art. No. 211102 (2005).
  2. “Theoretical Study of M(PH3)2 Complexes of C60, Corannulene (C20H10), and Sumanene (C21H12) (M = Pd or Pt). Unexpectedly Large Binding Energy of M(PH3)2(C60)”, Yuu Kameno, A. Ikeda, Y. Nakao, H. Sato, S. Sakaki, J. Phys. Chem. A, 109, 8055-8063 (2005).
  3. “Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M2(μ-η2-H∙∙∙SiH2)2(PH3)2 (M = Pd or Pt). New Insight into the Bonding Nature”, S. Nakajima, M. Sumimoto, Y. Nakao, H. Sato, S. Sakaki, K. Osakada, Organometallics, 24, 4029-4038 (2005)
  4. “Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals”, Y. Kuramoto, N. Sawai, Y. Fujiwara, M. Sumimoto, Y. Nakao, H. Sato, S. Sakaki, Organometallics, 24, 3655-3663 (2005).
  5. “Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects”, Y.-y. Ohnishi, T. Matsunaga, Y. Nakao, H. Sato, S. Sakaki, J. Am. Chem. Soc., 127, 4021-4032 (2005).
  6. “Theoretical Study of Cp2Zr-, (MeO)2Zr-, and M(PH3)-mediated Coupling Reactions of Acetylenes (M = Ni, Pt). Significant Differences between Early- and Late-Transition-Metal Complexes”, T. Imabayashi, Y. Fujiwara, Y. Nakao, H. Sato, S. Sakaki, Organometallics, 24, 2129-2140 (2005).

Top

2004

  1. ”Bis(μ-Silylene)-Bridged Dinuclear Rhodium(0) Complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-Bridged Form and Bis(μ -Silylene)-Bridged Form”, S. Nakajima, D. Yokogawa, Y. Nakao, H. Sato, S. Sakaki, Organometallics, 23, 4672-4681 (2004).
  2. “Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron”, M. Sumimoto, N. Iwane, T. Takahama, S. Sakaki, J. Am. Chem. Soc., 126, 10457-10471 (2004).
  3. “Theoretical Study of Cp2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation”, S. Sakaki, T. Takayama, M. Sumimoto, M. Sugimoto, J. Am. Chem. Soc., 126, 3332-3348 (2004).
  4. “Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method”, H. Sato, F. Hirata, S. Sakaki, J. Phys. Chem. A, 108, 2097-2102 (2004).
  5. “Comparison of Electronic Structure Theories for Solvated Molecules: RISM-SCF versus PCM”, H. Sato, S. Sakaki, J. Phys. Chem. A, 108, 1629-1634 (2004).

Top

2003

  1. “Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediates”, H. Tamura, H. Yamazaki, H. Sato, S. Sakaki, J. Am. Chem. Soc., 125, 16114-16126 (2003).
  2. “Electronic Structures of Unoccupied States in Lithium Phthalocyanine Thin Films of Different Polymorphs Studied by IPES”, N. Sato, H. Yoshida, K. Tsutsumi, M. Sumimoto, H. Fujimoto, S. Sakaki, Appl. Surf. Sci., 212-213, 438-440 (2003).
  3. “Theoretical Study of C-H σ-Bond Activation and Related Reactions”, S. Sakaki, Bull. Korean Chem. Soc., 24, 829-831 (2003).
  4. “Application of Metalloporphyrins and Methylviologen-Pendant Iron Porphyrin to Reduction of Diphenylsulfoxide”, H. Koga, T. Arai, T. Hamada, S. Sakaki, J. Mol. Cat. (A), 200, 223-228 (2003).
  5. “Methylviologen-Pendant Iron Porphyrins as Models of a Reduction Enzyme: Six-Electron Reduction of Nitrobenzene to Aniline”, H. Koga, T. Hamada, S. Sakaki, J. Chem. Soc., Dalton Trans., 1153-1160 (2003).

Top

2002

  1. “Kinetic Study of the Photo-Induced Electron Transfer Reaction between Ruthenium(II) Complexes of 2,2’-Bipyridine Derivatives and Methyl Viologen. Effects of Bulky Substituents Introduced onto 2,2’-Bipyridine”, T. Hamada, S. Tanaka, H. Koga, Y. Sakai, S. Sakaki, J. Chem. Soc., Dalton Trans. 692-698 (2002).
  2. “Significant Differences in Electronic Structure among X-, - and -forms of Lithium Phthalocyanine”, M. Sumimoto, S. Sakaki, S. Matsuzaki, H. Fujimoto, J. Chem. Soc., Dalton Trans., 31-33 (2002).
  3. “Why is the Nickel(II) diphenyldiimine Complex the Best Catalyst for Polymerization of Ethylene in Three Kinds of Cationic Nickel(II) Complexes, [Ni(CH3)L]+ (L = Diphenyldiimine, 2,2’-Bipyridine, or 1,2-Diphosphinoethane)? A Theoretical Study”, T. Tomita, T. Takahama, M. Sugimoto, S. Sakaki, Organometallics, 21, 4138-4146 (2002).
  4. “Why Does the Rhodium-Catalyzed Hydrosilylation of Alkenes Take Place Through a Modified Chalk-Harrod Mechanism? A Theoretical Study”
    S. Sakaki, M. Sumimoto, M. Fukuhara, M. Sugimoto, H. Fujimoto, S. Matsuzaki, Organometallics, 21, 3788-3802 (2002).
  5. “Theoretical Study of Rhodium(III)-Catalyzed Hydrogenation of Carbon Dioxide into Formic Acid. Significant Differences in Reactivity among Rhodium(III), Rhodium(I), and Ruthenium(II) Complexes”, Y. Musashi, S. Sakaki, J. Am. Chem. Soc., 124, 7588-7603 (2002).
  6. “Selectivity Enhancement for Diastereomer Separation in RPLC Using Crystalline-Organic Phase-Bounded Silica Instead of Simply-Hydrophobized Silica Chromatographia”, Y. Goto, N. Nakashima, M. Takafuji, S. Sakaki, H. Ihara, Chromatographia, 56, 19-23 (2002).
  7. “Syntehsis of a New Copper(I) Complex, [Cu(tmdcbpy)2]+ (tmdcbpy= 4,4’,6,6’-tetramethyl-2,2’-bipyridine-5,5’-dicarboxylic acid), and its Application to Solar cells”, S. Sakaki, T. Kuroki, T. Hamada, J. Chem. Soc., Dalton Trans., 840-842 (2002).

Top

(1978-)2001

  1. “The CNDO-type Molecular Orbital Calculations of MnO4–, CrO42–, PdX42–, and PdX62–”
    S. Sakaki, H. Kato,     Bull. Chem. Soc. Jpn., 46, 2227-2229 (1973).
  2. “Electronic Structures of Organo-Transition-Metal Complexes. I. Silver(I)-Olefin Complexes”
    S. Sakaki, Theoret. Chim. Acta, 30, 159-167 (1973).
  3. “Isomerization of 1-Olefins by Dihalogenobis(nitrile)palladium Complexes [PdX2(RCN)2]”
    S. Sakaki, H. Kanai, K. Tarama, Can. J. Chem., 52, 2857-2860 (1974).
  4. “MO calculation for Interactions of Cu(II) and Co(III) with Hydroperoxides”
    S. Imamura, S. Sakaki, Bull. Chem. Soc. Jpn., 47, 511-512 (1974).
  5. “Semi-empirical SCF-MO Studies of Pd(II)- and Hg(II)-Ethylene Complexes, the Oxymercuration and the Wacker Reaction”
    S. Sakaki, H. Kato, H. Kanai, K. Tarama, Bull. Chem. Soc. Jpn., 47, 377-383 (1974).
  6. “Semi-empirical SCF-MO Studies of Platinum Hydrides and the Insertion Reaction of Ethylene into the Pt(II)-H Bond”
    S. Sakaki, H. Kato, H. Kanai, K. Tarama, Bull. Chem. Soc. Jpn., 48, 813-818 (1975).
  7. “Semi-empirical SCF-MO Studies of Electronic Structures of Pt-ethylene and Pt-acetylene Complexes”
    S. Sakaki, H. Kato, T. Kawamura, Bull. Chem. Soc. Jpn., 48, 195-200 (1975).
  8. “Semi-empirical UHF-MO Studies of the Spin Distribution and the Bonding Character of Iron-group Fluorides and Some Other Similar Transition Metal Halides”
    S. Sakaki, H. Kikkawa, H. Kato, S. Yoshida, Bull. Chem. Soc. Jpn., 49, 76-81 (1976).
  9. “Studies of Ruthenium Complexes XIII. Kinetic Studies of the Electron Transfer Reaction between Aquapentaammineruthenium(II) and Halopentaammine-ruthenium(III) Complexes”
    A. Ohyoshi, K. Yoshikuni, H. Ohtsuyama, T. Yamashita, S. Sakaki, Bull. Chem. Soc. Jpn., 50, 666-669 (1977).
  10. “Ligand Distortions in Platinum(0) Complexes”
    S. Sakaki, N. Kudou, A. Ohyoshi, Inorg. Chem., 16, 202-205 (1977).
  11. “A CNDO-type MO Method of The Third Transition Metal Complexes and The Electronic Structure of Methylmercury (II) Halides”
    S. Sakaki, N. Hagiwara, N. Iwasaki, A. Ohyoshi, Bull. Chem. Soc. Jpn., 50, 14-21 (1977).
  12. “Electronic Structures and Stereochemistry of Some Side-on Dioxygen Complexes”
    S. Sakaki, K. Hori, A. Ohyoshi, Inorg. Chem., 17, 3183-3188 (1978).
  13. “An Electron Spin Resonance Study of Osmium(III) and Ruthenium(III)-Ammine Complexes”
    S. Sakaki, N. Hagiwara, Y. Yanase, A. Ohyoshi, J. Phys. Chem., 82, 1917-1920 (1978).
  14. “The Electronic Structure of Ru(III)-Ammine Complexes and the Product Distribution from Solid-state Thermal Reaction”
    S. Kohata, S. Sakaki, A. Ohyoshi, Bull. Chem. Soc. Jpn., 51, 768-772 (1978).
  15. “Electronic Spectra and Photoreactive State of cis-Dihalogenotetraammine-ruthenium(III) Complexes”
    S. Sakaki, K. Tsuji, A. Ohyoshi, J. Phys. Chem., 83, 1344-1348 (1979).
  16. “A Modified INDO-MO Study of Electronic Spectra of Open-shell Transition Metal Complexes”
    S. Sakaki, M. Nishikawa, N. Tsuru, T. Yamashita, A. Ohyoshi, J. Inorg. Nucl. Chem., 41, 673-680 (1979).
  17. “Coordinate Bonding Nature and Stereochemistry of Pt(0)-ethylene, acetylene, and carbon disulfide Complexes”
    S. Sakaki, N. Tsuru, K. Ohkubo, J. Phys. Chem., 84, 3390-3394 (1980).
  18. “A Hydrolysis of Ester Catalyzed by Pentaammineimidazolatoruthenium(III) Complexes”
    S. Sakaki, T. Uchida, A. Ohyoshi, Inorg. Chim. Acta, 45, L269-270 (1980).
  19. “A Palladium-catalyzed Reaction of -Allyl Ligand with a Nucleophile. An MO Study about a Feature of the Reaction and a Ligand Effect on the Reactivity”
    S. Sakaki, M. Nishikawa, A. Ohyoshi, J. Am. Chem. Soc., 102, 4062-4069 (1980).
  20. “Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). An ab initio SCF-MO Study”
    K. Kitaura, S. Sakaki, K. Morokuma, Inorg. Chem., 20, 2292-2297 (1981).
  21. “Catalytic Dioxygen Insertion and Aromatic Ring Opening of 3,5-Di-t-butylcatechol by Iron(II) Complexes Including Nitrogen Counter Ligands”
    K. Ohkubo, K. Miyata, S. Sakaki, J. Mol. Cat., 17, 85-88 (1982).
  22. “Photoisomerization of Norbornadiene with Some Cu(I)-triphenylphosphine and triphenylarsine Complexes”
    S. Sakaki, K. Ohkubo, H. Fujiwara, A. Ohyoshi, J. Mol. Cat., 16, 181-186 (1982).
  23. “ESR and MO Studies of Some C4v Symmetrical Ruthenium(III) Complexes”
    S. Sakaki, Y. Yanase, N. Hagiwara, T. Takeshita, H. Naganuma, A. Ohyoshi, K. Ohkubo,
    J. Phys. Chem., 86, 1038-1043 (1982).
  24. “Structure and Coordinate Bonding Nature of Nickel(0) and Copper(I) Carbon Dioxide Complexes. An ab initio Molecular Orbital Study”
    S. Sakaki, K. Kitaura, K. Morokuma, Inorg. Chem., 21, 760-765 (1982).
  25. “The Micellar-promoted Photoreduction of Cobalt(III) Trisacetylacetonate by 1-Benzyl-1,4-dihydronicotineamide”
    K. Ohkubo, K. Yamashita, S. Sakaki, J. Mol. Cat., 22, 165-168 (1983).
  26. “Reaction Paths of CO Insertion into the PtII-CH3 Bond. An MO Study”
    S. Sakaki, K. Kitaura, K. Morokuma, K. Ohkubo, J. Am. Chem. Soc., 105, 2280-2286 (1983).
  27. “Stereoselective Hydrolysis of Enantiomeric Amino Acid Esters Catalyzed by Pentaammine-L-histidineruthenium(III) and Anionic Surfactants”
    S. Sakaki, Y. Nakano, K. Ohkubo, Chem. Lett., 413-414 (1983).
  28. “Ab Initio MO Study of Nickel(0) Complexes: Stereochemistry of Ni(PH3)2L (L = H2CO or (CO)2) and Comparison of Coordinate Bonds of Various Ligands”
    S. Sakaki, K. Kitaura, K. Morokuma, K. Ohkubo, Inorg. Chem., 22, 104-108 (1983).
  29. “Micellar-accelerated Photoreduction of Tris(acetylacetonato)cobalt(III) by 1,4-Dihydronicotineamide Derivatives”
    K. Ohkubo, K. Yamashita, S. Sakaki, J. Chem. Soc., Chem. Comm., 787-788 (1984).
  30. “Iron(III)-Catalyzed Photo-hydroxylation of Benzene in Aqueous Solution with and without Ionic or Neutral Surfactants”
    K. Ohkubo, Y. Arikawa, S. Sakaki, J. Mol. Cat., 26, 139-143 (1984).
  31. “Catalytic Ability of Cobalt(II) and Nickel(II) Chiral Diphosphine Complexes for Asymmetric Hydrogenation of Prochiral Unsaturated Esters”
    K. Yoshinaga, T. Kito, H. Oka, S. Sakaki, K. Ohkubo, J. Cat., 87, 517-519 (1984).
  32. “Stereoselective Hydrolysis of Enantiomeric Amino Acid Esters Catalyzed by Pentaammine (Modified L-Hisidine)Ruthenium(III): An Improvement in the Catalytic Ability by Introducing an Alkyl Chain into the Histidine Ligand”
    S. Sakaki, N. Hayashida, Y. Nakano, K. Ohkubo, J. Mol. Cat., 26, 7-12 (1984).
  33. “Micellar-promoted Hydrogenation of Atropic-Acid and its Esters Catalyzed by K3[HCo(CN)5]”
    K. Ohkubo, T. Kawabe, K. Yamashita, S. Sakaki, J. Mol. Cat., 24, 83-86 (1984).
  34. “Trans → Cis Isomerization of Stilbene Photocatalyzed by Copper(I) Complexes. The First Example of Copper(I) Photocatalysis Efficient under Visible-Light Irradiation”
    S. Sakaki, I. Okitaka, K. Ohkubo, Inorg. Chem., 23, 198-203 (1984).
  35. “Comparison of Electronic Structure, Stereochemistry, and Coordinate Bonds between Ni(0)-SO2 Complexes and Nonmetal-SO2 Complexes. An MO Study”
    S. Sakaki, H. Sato, Y. Imai, K. Morokuma, K. Ohkubo, Inorg Chem., 24, 4538-4544 (1985).
  36. “The Esterase Activity of Pentaammineruthenium(III) Complexes which include Catalytically Active Ligands of L-Histidine Derivatives for the Stereoselective Hydrolysis of Enantiomeric Amino Acid Esters”
    K. Ohkubo, Y. Nakano, S. Sakaki, J. Mol. Cat., 32, 5-9 (1985).
  37. “New Photoreduction Catalysis by [Cu(N-N)(PPh3)2]+ (N-N = 2,9-Dimethyl- 1,10-phenanthroline or 4,4',6,6'-Tetramethyl-2,2'- bipyridine) and Its Application to Cobalt(III) Complexes”
    S. Sakaki, G. Koga, F. Sato, K. Ohkubo, J. Chem. Soc., Dalton Trans., 1959-1962 (1985).
  38. “Ab-Initio MO Study of the Coordination Modes and Bonding Nature of RhI-N2 Complexes”
    S. Sakaki, K. Morokuma, K. Ohkubo, J. Am. Chem. Soc., 107, 2686-2693 (1985).
  39. “Why is the 1-C Coordination Mode Preferred for CO2 in [Co (N,N'- ethylenebis(salicydeneaminato)) (CO2)]? An Ab-initio MO Study”
    S. Sakaki, A. Dedieu, J. Organometall. Chem., 314, C63-67 (1986).
  40. “Successful Photocatalytic Reduction of MV2+ with [Cu(NN)(PPh3)2]+ (NN = 2,9-Dimethyl-1,10-phenanthroline or 4,4',6,6'-Tetramethyl-2,2'-bipyridine) upon Near-UV-Light Irradiation and a Novel Solvent Effect on Its Catalytic Activity”
    S. Sakaki, G. Koga, K. Ohkubo, Inorg. Chem., 25, 2330-2333 (1986).
  41. “Stereo-selective Photo-induced Electron Transfer Reaction From [Cu(dmp)((R,R)-diop)]+ ((R,R)-diop = (R,R)-2,3-O-Isopropylidene-2,3- dihydroxy- 1,4-bis(diphenylphosphino)butane, dmp = 2,9-dimethyl-1,10-phenanthroline) to [Co(edta)]– ”
    S. Sakaki, T. Satoh, K. Ohkubo, Nouv. J. Chim., 10, 145-147 (1986).
  42. “Coordination Mode and Bonding Nature of Carbon dioxide in d8 [Co(alcn)2(CO2)]– (alcn = HNCHCHCHO–). An ab-initio MO Study”
    S. Sakaki, A. Dedieu, Inorg. Chem., 26, 3278-3284 (1987).
  43. “Ab Initio MO Study of Palladium-Assisted Nucleophilic Attack on a Coordinated Olefin: Semiquantitative Understanding of the Reaction and the Mechanism of Palladium Acceleration”
    S. Sakaki, K. Maruta, K. Ohkubo, Inorg. Chem., 26, 2499-2505 (1987).
  44. “Homogeneous Isomerization of 1-Butene Catalyzed by [MX2(PR3)2] NaBH4 Systems (M = Co, Ni, X = Halides, SCN, PR3 = PPhnEt3-n)  Acceleration by Phosphine Addition and Stereoselectivity”
    H. Kanai, S. Sakaki, T. Sakatani, Bull. Chem. Soc. Jpn., 60, 1589-1594 (1987).
  45. “Improvement of the Photochemical Reactivity of [Cu(dmp)P2]+ (dmp =2,9-dimethyl-1,10-phenanthroline; P = tertiary phosphine) by Substituting PPh3 with Larger Phosphine: Application to Photoreduction of Methylviologen”
    S. Sakaki, G. Koga, S. Hinokuma, S. Hashimoto, K. Ohkubo, Inorg. Chem., 26, 1817-1819 (1987).
  46. “Nucleophilic Attack upon Ethylene co-ordinated to Mercury(II): A Molecular orbital Study concerning the Origin of the Acceleration by HgII”
    S. Sakaki, K. Maruta, K. Ohkubo, J. Chem. Soc., Dalton Trans., 361-368 (1987).
  47. “A Theoretical Study of CO Insertion Reactions: An Assessment of Electron Correlation Effects”
    A. Dedieu, S. Sakaki, A. Strich, P. E. M. Siegbahn, Chem. Phys. Lett., 133, 317-323 (1987).
  48. “Characteristic Features of CO2 Insertion into a Cu-H Bond. An ab Initio MO Study”
    S. Sakaki, K. Ohkubo, Inorg. Chem., 27, 2020-2021 (1988).
  49. “Significant Phosphine Ligand Effect on the Photochemical Reactivity of [Cu-(N-N)L2]+ (N-N = 1,10-phenanthroline or 2,9-dimethyl-1,10-phenanthroline; L = tertiary phosphine)”
    S. Sakaki, S. Hashimoto, G. Koga, K. Ohkubo, J. Chem. Soc., Dalton trans. 1641-1644 (1988).
  50. “Ab Initio MO Study of CO2 Insertion into a CuI-CH3 Bond. Critical Difference from CO2 Insertion into a CuI-H Bond”
    S. Sakaki, K. Ohkubo, Organometallics, 8, 2970-2973 (1989).
  51. “Stereoselective Electron-Transfer Reaction between Ferrocytochrome c and Tris(acetylacetonato)cobalt(III)”
    S. Sakaki, Y. Nishijima, H. Koga, K. Ohkubo, Inorg. Chem., 28, 4061-4063 (1989).
  52. “Ab Initio Molecular Orbital Configuration Interaction Study of Ni(PH3)2(N2). Differences in Electron Correlation Effects between 1-End-on and 2-Side-on N2 Coordination Modes”
    S. Sakaki, K. Ohkubo, J. Phys. Chem., 93, 5655-5660 (1989).
  53. “Ab Initio MO Study of CO2 Insertion into a Cu(I)-H Bond. Semiquantitative Understanding of Changes in Geometry, Bonding, and Electron Distribution during the Reaction”
    S. Sakaki, K. Ohkubo, Inorg. Chem., 28, 2583-2590 (1989).
  54. “Electronic Structure and Enhanced Reactivity of Carbon Dioxide Coordinated with a Rhodium(I) Complex. An ab Initio MO Study”
    S. Sakaki, T. Aizawa, N. Koga, K. Morokuma, K. Ohkubo, Inorg. Chem., 28, 103-109 (1989).
  55. “Ab Initio MO and SD-CI Study of Ni(PH3)2(CO2). Electron Correlation Effects on Geometry, Binding Energy, and Electronic Structure”
    S. Sakaki, N. Koga, K. Morokuma, Inorg. Chem., 29, 3110-3116 (1990).
  56. “Can CO2 Coordinate to a Ni(I) Complex? An ab Initio MO/SD-CI Study”
    S. Sakaki, J. Am. Chem. Soc., 112, 7813-7814 (1990).
  57. “Ethylene, Silene, and Disilene Coordinate Bonds with Platinum(0) and Platinum(II). An ab Initio MO/MP4 and SD-CI Study”
    S. Sakaki, M. Ieki, Inorg. Chem., 30, 4218-4224 (1991).
  58. “Oxidative Addition of SiH4 to Pt(PH3)2. An ab Initio MO/MP4 Study”
    S. Sakaki, M. Ieki, J. Am. Chem. Soc., 113, 5063-5065 (1991).
  59. “Chiral Recognition of Ferrocytochrome c(II) in Electron Trasfer Reactions with Cobalt(III) Complexes”
    S. Sakaki, Y. Nishijima, K. Ohkubo, J. Chem. Soc., Dalton Trans., 1143-1148 (1991).
  60. “New Reduction Catalysis of Metalloporphyrins. Catalytic Reduction of Nitrobenzene to Aniline with Tetraphenylporphyrinato-iron(III) Chloride-NaBH4 System”
    S. Sakaki, S. Mitarai, K. Ohkubo, Chem. Lett., 195-198 (1991).
  61. “Catalytic Epoxidation of Alkenes with Molecular Dioxygen activated by CuXn-Ascorbic Acid Systems (X = F, Cl, Br or I; n = 1 or 2)”
    T. Arai, E. Komiya, S. Sakaki, J. Chem. Soc., Dalton Trans., 24, 3565-3566 (1992).
  62. “Geometry, Electronic Structure, and Coordination Ability of [Cu(diN)(PH3)2]+ (diN = HN=CH-CH=NH) at the Lowest Energy Triplet Metal-to-Ligand Charge-Transfer State. A Theoretical Study”
    S. Sakaki, H. Mizutani, Y. Kase, Inorg. Chem. 31, 4575-4581 (1992).
  63. “Factor F430-like Catalysis of [NiL] (L = Dianion of 6,8,15,17-Tetramethyl- dibenzo[b,i][1,4,8,11]tetraazacyclotetradecine) in the Reduction of Alkyl Halides”
    T. Arai, H. Kondo, S. Sakaki, J. Chem. Soc., Dalton Trans., 2753-2754 (1992).
  64. “Metalloporphyrin-catalyzed Hydrogenation of -Unsaturated Esters”
    S. Sakaki, T. Sagara, T. Arai, T. Kojima, T. Ogata, K. Ohkubo, J. Mol. Cat., 75, L33-L37 (1992).
  65. “An ab Initio MO/SD-CI Study of Model Complexes of Intermediates in Electrochemical Reduction of CO2 Catalyzed by NiCl2(cyclam)”
    S. Sakaki, J. Am. Chem. Soc., 114, 2055-2062 (1992).
  66. “Formation of the Oxanickelacyclopentene Complex from Nickel(0), Carbon dioxide, and Alkyne. An ab initio MO/SD-CI Study”
    S. Sakaki, K. Mine, D. Taguchi, T. Arai, Bull. Chem. Soc., Jpn., 66, 3289-3299 (1993).
  67. “Oxidative Addition Reactions of Saturated Si-X Bonds (X = H, F, C, or Si) to Pt(PH3)2. An ab Initio MO/MP4 Study”
    S. Sakaki, M. Ieki, J. Am. Chem. Soc., 115, 2373-2381 (1993).
  68. “Decarboxylation of 2-Lactylthiazolium Cation. AM1 and ab Initio MO/MP2 Studies”
    S. Sakaki, Y. Musashi, K. Ohkubo, J. Am. Chem. Soc., 115, 1515-1519 (1993).
  69. “Structures and Binding Energies of Benzene-Methane and Benzene-Benzene Complexes. An ab initio SCF/MP2 Study”
    S. Sakaki, K. Kato, T. Miyazaki, Y. Musashi, K. Ohkubo, H. Ihara, C. Hirayama, J. Chem. Soc., Faraday Trans., 89, 659-664 (1993).
  70. “An ab Initio Molecular Orbital Study of CO2 Insertion Into a RhI-H Bond”
    S. Sakaki, Y. Musashi, J. Chem. Soc., Dalton Trans., 3047-3054 (1994).
  71. “Photoinduced Electron Transfer Reaction between [Cu(dmp)P2]+ or – (P=PPh3 or PPh2(m-C6H4SO–)) and Viologen derivatives”
    S. Sakaki, H. Mizutani, Y. Kase, T. Arai, T. Hamada, Inorg. Chim. Acta, 225, 261-267 (1994).
  72. “C2H4 Insertion into Pt(II)-SiH3 and Pt-H Bonds. An ab initio MO/MP4 Study”
    S. Sakaki, M. Ogawa, Y. Musashi, T. Arai, J. Am. Chem.Soc., 116, 7258-7265 (1994).
  73. “Reactivity of Pd(PH3)2 for Oxidative Additions of the Si-X -Bonds (X=H, C, Si). An ab Initio MO/MP4 Study”
    S. Sakaki, M. Ogawa, Y. Musashi, T. Arai, Inorg. Chem., 33, 1660-1665 (1994).
  74. “Chromatographic Separation of Geometrical Isomers Using Highly Oriented Polymer-immobilized Silica Gels”
    T. Fukumoto, H. Ihara, S. Sakaki, H. Shosenji, C. Hirayama, J. Chromatography A, 672, 237-241 (1994).
  75. “Factor F430-Like Catalysis of Ni(tmtaa) (tmtaa = Dianion of 6,8,15,17-Tetramethyl- 5,14-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecine) for Reductive Dehalogenation of Alkyl Halides”
    T. Arai, K. Kashitani, H. Kondo, S. Sakaki, Bull. Chem. Soc. Jpn., 67, 705-709 (1994).
  76. “NaBH4 Reduction of Nitorobenzene Catalyzed by an Iron Porphyrin Complex”
    S. Sakaki, T. Kimura, T. Ogata, H. Hasuo, T. Arai, New J. Chem., 18, 231-238 (1994).
  77. “Hydrogenation Catalysis by Iron porphyrin and Its Application to -Unsaturated Esters”
    S. Sakaki, T. Kojima, T. Arai, J. Chem. Soc., Dalton Trans. 7-11 (1994).
  78. “A Theoretical Study on the Bond Energy and the Bonding Nature of Dinuclear d10 Metal Complexes: Pt2(PH3)4, PtPd(PH3)4, and Pd2(PH3)4”
    S. Sakaki, M. Ogawa, Y. Musashi, J. Phys. Chem., 99, 17134-17138 (1995).
  79. “Structure and Bonding Nature of Carboxyimidazolidone, a Model of Carboxybiotine. Ab Initio MO/MP4, SD-CI, and CCD Studies”
    Y. Musashi, T. Hamada, S. Sakaki, J. Am. Chem. Soc., 117, 11320-11326 (1995).
  80. “A Theoretical Study on the Oxidative Addition of an Si-X Bond (X=H or Si) to M(PH3)2 (M=Pd or Pt). A Comparison of the Reactivity between Pt(PH3)2 and Pd(PH3)2”
    S. Sakaki, M. Ogawa, M. Kinoshita, J. Phys. Chem., 99, 9933-9939 (1995).
  81. “Formation of the Oxanickelacyclopentene Complex from Nickel(0), Carbon Dioxide, and Alkyne. An ab initio MO/SD-CI Study. Part II. Reactivity and Regioselectivity of Hydroxyacetylene”
    S. Sakaki, K. Mine, T. Hamada, T. Arai, Bull. Chem. Soc. Jpn., 68, 1873-1882 (1995).
  82. “Ab Initio MO Study of the CO2 Insertion into the Cu(I)-R Bond (R=H, CH3, or OH). Comparison between the CO2 Insertion and the C2H4 Insertion”
    S. Sakaki, Y. Musashi, Inorg. Chem., 34, 1914-1923 (1995).
  83. “A Theoretical Study on the Oxidative Addition of a Si-H -Bond to [MCl(CO)(PH3)2] (M = Pd or Pt). Similarities to and Differences from [M'(PH3)2] (M' = Pd or Pt) and [RhCl(PH3)2]”
    S. Sakaki, Y. Ujino, M. Sugimoto, Bull. Chem. Soc. Jpn., 69, 3047-3057 (1996).
  84. “Photoinduced Electron Transfer between [Cu(dmphen)L2]+ [dmphen=2,9-dimethyl- 1,10-phenanthroline, L=PPhn(C6H4OMe-p)3-n (n=0-3)] and Methyl Viologen”
    S. Sakaki, H. Mizutani, Y. Kase, K. Inokuchi, T. Arai, T. Hamada, J. Chem. Soc., Dalton Trans., 1909-1914 (1996).
  85. “New Insights into Structures, Stability, and Bonding of -Allyl Ligands Coordinated with Pd-Pd and Pd-Pt Fragments”
    H. Kurosawa, K. Hirako, S. Natsume, S. Ogoshi, N. Kanehisa, Y. Kai, S. Sakaki, K. Takeuchi, Organometallics, 15, 2089-2097 (1996).
  86. “Ab Initio MO Study of the Geometry, 3-1 Conversion, and Reductive Elimination of a Palladium(II)  3-Allyl Hydride Complex and Its Platinum(II) Analogue”
    S. Sakaki, H. Satoh, H. Shono, Y. Ujino, Organometallics, 15, 1713-1720 (1996).
  87. “A Theoretical Study on CO2 Insertion into a M-H Bond (M=Cu, Rh)”
    S. Sakaki, Y. Musashi, Int. J. Quan. Chem., Symp., 57, 481-491 (1996).
  88. “Detection of Potential Molecular Recognition Ability in Linear Poly(methyl acylate)”
    H. Ihara, H. Tanaka, M. Shibata, S. Sakaki, C. Hirayama, Chem. Lett., 113-114 (1997).
  89. “PtI-PtI Bond Energy in Dinuclear PtI Complexes. A Theoretical Study”
    M. Sugimoto, F. Horiuchi, S. Sakaki, Chem. Phys. Lett., 274, 543-548 (1997).
  90. “Geometries, Bonding Nature, and Relative Stabilities of Dinuclear Palladium(I) -allyl and Mononuclear Palladium(II)  -allyl Complexes. A Thoeretical Study”
    S. Sakaki, K. Takeuchi, M. Sugimoto, H. Kurosawa, Organometallics, 16, 2995-3003 (1997).
  91. “Synthesis of a New Chiral Copper(I) Complex and Its Application to Stereoselective Photoreduction of [Co(edta)]– (H4edta = ethylenedinitrilotetraacetic acid)”
    S. Sakaki, H. Ishikura, K. Kuraki, K. Tanaka, T. Satoh, T. Arai, T. Hamada, J. Chem. Soc., Dalton Trans., 1815-1820 (1997).
  92. “Oxidative Addition of a C-H -Bond to M(PH3)2 (M = Pd or Pt). An ab initio Molecular Orbital Study on the Chelate Phosphine Effect”
    S. Sakaki, B. Biswas, M. Sugimoto, J. Chem. Soc., Dalton Trans., 803-809 (1997).
  93. “A Theoretical Study of Platinum-Catalyzed Di-silation of Alkene”
    S. Sakaki, M. Ogawa, Y. Musashi, J. Organomet. Chem., 535, 25-28 (1997).
  94. “Reaction of BX2-BX2 (X = H or OH) with M(PH3)2 (M = Pd or Pt). A Theoretical Study on the Characteristic Features”
    S. Sakaki, T. Kikuno, Inorg. Chem., 36, 226-229 (1997).
  95. “High Enantioselectivity in the Electron Transfer between a Ru(II) Complex of Menbpy Anion Radical, [Ru(menbpy)3]+ [menbpy=4,4'-di{(1R,2S,5R)-(-)- menthoxycarbonyl}-2,2'-bipyridine] and [Co(acac)3]: A Pulse Radiolysis Study”
    T. Hamada, S. Sakaki, B. Brunschwig, E. Fujita, J. F. Wishart, Chem. Lett., 1259-1260 (1998).
  96. “Is a Transition State Planar or non Planar in Oxidative Additions of C-H, Si-H, C-C, and Si-C -Bonds to Pt(PH3)2 ? A Theoretical Study”
    S. Sakaki, N. Mizoe, Y. Musashi, B. Biswas, M. Sugimoto, J. Phys. Chem., A 102, 8027-8036 (1998).
  97. “Charge Effects in Photoinduced Electron-Transfer Reactions between [Ru(bpy)3]2+ and Viologen Derivatives”
    T. Hamada, M. Tsukamoto, H. Ohtuska, S. Sakaki, Bull. Chem. Soc. Jpn., 71, 2281-2291 (1998).
  98. “Photoasymmetri Synthesis of [Co(edta)]– from Co(II) Salt and L4edta (L=H+ or Na+), Using a Chiral Cu(I) Complex”
    S. Sakaki, R. Horita, K. Kuraki, T. Hamada, Chem. Lett., 827-828 (1998).
  99. “Theoretical Study of Platinum(0)-Catalyzed Hydrosilylation of Ethylene. Chalk-Harrod Mechanism or Modified Chalk-Harrod Mechanism”
    S. Sakaki, N. Mizoe, M. Sugimoto, Organometallics, 17, 2510-2523 (1998).
  100. “Remarkably Wide Range of Bond Distance Adjustment of d9-d9 Pd-Pd Interactions to Change in Coordination Environment”
    T. Murahashi, T. Otani, E. Mochizuki, Y. Kai, H. Kurosawa, S. Sakaki, J. Am. Chem. Soc., 120, 4536-4537 (1998).
  101. “Insertion of Carbon dioxide into a Rhodium(III)-Hydride Bond. A Theoretical Study”
    Y. Musashi, S. Sakaki, J. Chem. Soc., Dalton Trans., 577-583 (1998).
  102. “A Theoretical Study of the C-H Activation of Methane Derivatives. Significant Effects of Electron-withdrawing Substituents”
    S. Sakaki, B. Biswas, M. Sugimoto, Organometallics, 17, 1278-1289 (1998).
  103. “Theoretical Study on -Bond Activation of (HO)2B-XH3 by H(PH3) 2 (X=C, Si, Ge, or Sn; M=Pd or Pt). Noteworthy Contribution of the Boryl p-Orbital to M-Boryl Bonding and Activation of the B-X -Bond”
    S. Sakaki, S. Kai, M. Sugimoto, Organometallics, 18, 4825-4837 (1999).
  104. “Theoretical Study of the Structure, Bonding Nature, and Reductive Elimination Reaction of Pd(XH3)(3-C3H5)(PH3) (X=C, Si, Ge, Sn). Hypervalent Behavior of Group 14 Elements”
    B. Biswas, M. Sugimoto, S. Sakaki, Organometallics, 18, 4015-4026 (1999).
  105. “A Molecular Orbital Study on the Hole Transport Property of Organic Amine Compounds”
    K. Sakanoue, M. Motoda, M. Sugimoto, S. Sakaki, J. Phys. Chem. A, 103, 5551- 5556 (1999).
  106. “Enantioselectivities in Electron-Transfer and Excited State Quenching Reactions of a Chiral Ruthenium Complex Possessing a Helical Structure”
    T. Hamada, B. S. Brunschwig, K. Eifuku, E. Fujita, M. Körner, S. Sakaki, R. van Eldik, J. F. Wishart, J. Phys. Chem., A, 103, 5645-5654 (1999).
  107. “Acetylene Insertion Reactions into Pt(II)-H and Pt(II)-SiH3 Bonds. An Ab Initio MO Study and Analysis Based on the Vibronic Coupling Model”
    M. Sugimoto, I. Yamasaki, N. Mizoe, M. Anzai, S. Sakaki, Theoret. Chem. Acc., 102, 377-384 (1999).
  108. “Platinum-catalyzed Hydrosilylation of Ethylene. A Theoretical Study on the Reaction Mechanism Involving cis-trans Isomerization of PtH(SiH3)(PH3)2”
    S. Sakaki, N. Mizoe, Y. Musashi, M. Sugimoto, J. Mol. Struct. (Theochem), 461-462, 533-546 (1999).
  109. “Hole Transport Property of N,N,N’,N’-Tetraphenyl-1,1’-Biphenyl-4,4’-Diamine and Its Analogues. A Theoretical Study”
    K. Sakanoue, M. Motoda, M. Sugimoto, S. Sakaki, Nonlinear Optics, 26, 271-278 (2000).
  110. “C-H Bond Activation of Benzene and Methane by M(2-O2CH)2 (M=Pd or Pt). A Theoretical Study”
    A. Biswas, M. Sugimoto, S. Sakaki, Organometallics, 19, 3895-3908 (2000).
  111. “Theoretical Study of Ruthenium-Catalyzed Hydrogenation of Carbon Dioxide into Formic Acid. Reaction Mechanism Involving a New Type of -Bond Metathesis”
    Y. Musashi, S. Sakaki, J. Am. Chem. Soc., 122, 3867-3877 (2000).
  112. “Efficient Reduction Catalysis of Viologen-bound Iron Porphyrin and its Application to Six-Electron Reduction of Nitrobenzene to Aniline”
    S. Sakaki, H. Koga, K. Tao, T. Yamashita, T. Iwashita, T. Hamada, J. Chem. Soc., Dalton Trans., 1015-1017 (2000).
  113. “Photoinduced Deracemization of [Co(acac)3] (acac- = acetylacetonate) with Chiral ∆-[Ru(menbpy)3]2+ (menbpy = 4,4’-bis((1R,2S,5R)-(-)-menthoxycarbonyl)2,2’-bipyridine)”
    T. Hamada, H. Ohtsuka, S. Sakaki, Chem. Lett., 364-365 (2000).
  114. “Enhancement of Diastereomer Selectivity Using Highly-Oriented Polymer Stationary Phase”
    H. Ihara, T. Sagawa, K. Nakashima, K. Mitsuishi, Y. Goto, J. Chowdhury, S. Sakaki, Chem. Lett., 128-129 (2000).
  115. “Electronic Structure of Lithium Phthalocyanine Studied by Ultraviolet Photoemission Spectroscopy”
    T. Kimura, M. Sumimoto, S. Sakaki, H. Fujimoto, Y. Hashimoto, S. Matsuzaki, Chem. Phys., 253, 125-131 (2000).
  116. “Modulating Fluorescence of 8-Quinolinolato Compounds by Functional Groups: A Theoretical Study”
    M. Sugimoto, M. Anzai, K. Sakanoue, S. Sakaki, Appl. Phys. Lett., 79, 2348-2350 (2001).
  117. “Can Cp2Zr(C2H4) Easily React with Hydrosilane? Theoretical Study”
    S. Sakaki, T. Takayama, M. Sugimoto, Chem. Lett., 1222-1223 (2001).
  118. “M2E2 Four-member Ring Structure, M2(µ-EH2)2(P2)2 (M=Pd or Pt; E=Si or Ge; P2=(PH3)2 or H2PCH2CH2PH2) versus µ-Disilene and µ-Digermene-bridged Structures, M2(µ-E2H2)(P2)2. A Theoretical Study”
    S. Sakaki, S. Yamaguchi, Y. Musashi, M. Sugimoto, J. Organomet. Chem., 635, 173-186 (2001).
  119. “Platinum(II) Hydride Silanone Complexes and Cyclic Trimers of Silanone. A Thoeretical Study of Their Geometries, Bonding Nature, and Stabilities”
    S. Sakaki, T. Takayama, M. Sugimoto, Organometallics, 120, 3896-3905 (2001).
  120. “Participation of (3-Allyl)ruthenium(II) Complexes in C-C Bond Formation and C-C Bond Cleavage. A Theoretical Study”
    S. Sakaki, T. Ohki, T. Takayama, M. Sugimoto, T. Kondo, T. Mitsudo, Organometallics, 20, 3145-3158 (2001).
  121. “Theory of Emission State of tris-(8-quinolinolato) aluminum and its related compouds”
    M. Sugimoto, S. Sakaki, K. Sakanoue and M. D. Newton, J. Appl. Phys., 90, 6092-6097 (2001).
  122. “Novel Photo-induced Deracemization of [Co(acac)3] (acac = acetylacetonate) with a Chiral Ruthenium(II) Complex, ∆-[Ru(menbpy)3]2+ (menbpy = 4,4’-bis{(1R,2S,5R)-(-)-menthoxycarbonyl}-2,2’-bipyridine). Reaction Mechanism and Significant Effects of Solvent and Anion”
    T. Hamada, H. Ohtsuka, S. Sakaki, J. Chem. Soc., Dalton Trans., 928-934 (2001).

Top