Molecular Theory for Real System

2010 Fiscal Year Final Research Report

• Project/Area Number: 18066009
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Kyoto University
• Principal Investigator: SAKAKI Shigeyoshi Kyoto University, 大学院・工学研究科, 教授 (20094013)
• Co-Investigator(Kenkyū-buntansha): NAGASE Shigeri 自然科学研究機構, 分子化学研究所・理論分子科学研究系, 教授 (30134901) ; KATO Shigeki 京都大学, 大学院・理学研究科, 教授 (20113425) ; TAKATSUKA Kazuo 東京大学, 大学院・総合文化研究科, 教授 (70154797) ; TANAKA Hideki 岡山大学, 大学院・自然科学研究科, 教授 (80197459)
• Project Period (FY): 2006 – 2010
• Keywords: 分子理論 / 実在系 / 理論化学 / ダイナミックス / 分子集合系

Research Abstract

When our project "Molecular Theory for Real Systems" started, we held opening symposium by core members on Oct., 2006. After that, we held symposium in each year to summarize our successful results and open them. We held international symposium three times by inviting well-known excellent theoretical/computational chemists from abroad. In the international symposiums, we had many and various chances to present our successful findings and discuss those results with them. To accelerate cooperative works, which is one of important purposes of this project, we held joint seminars between several research groups. Thanks to those activities, we successfully managed this project "Molecular Theory for Real Systems".

Research Products

• [Journal Article] Grignard reagents in solution: The oretical study of the equilibria and the reaction with a carbonyl compound in diethyl ether solvent (2009)
  • Author(s): Mori, T.; Kato, S.
  • Journal Title: J. Phys. Chem. A 113 Pages: 6158-6165
  • Peer Reviewed
• [Journal Article] Augmented stability of hydrogen clathrate hydrates by weakly polar molecules (2009)
  • Author(s): Nakayama, T.; Koga, K.; Tanaka, H.
  • Journal Title: J. Chem. Phys. 131 Pages: 214506
  • Peer Reviewed
• [Journal Article] Methane in an Open-Cage [60]Fullerene (2009)
  • Author(s): Whitener, K.E.; Cross, R.J.; Saunders, M.; Iwamatsu, S. -I.; Murata, S.; Mizorogi, N.; Nagase, S.
  • Journal Title: J. Am. Chem. Soc. 131 Pages: 6338-6339
  • Peer Reviewed
• [Journal Article] New Palladium(II) Complex of P, S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition (2009)
  • Author(s): Ochi, N.; Nakao, Y.; Sato, H.; Matano, Y.; Imahori, H.; Sakaki, S.
  • Journal Title: J. Am. Chem. Soc. 131 Pages: 10955-10963
  • Peer Reviewed
• [Journal Article] Addition of Adamantylidene to La2@C78: Isolation and Single-Crystal X-ray Structural Determination of the Monoadducts (2008)
  • Author(s): Gao, B.; Nikawa, H.; Nakahodo, T. Tsuchiya, T.; Maeda, Y.; Akasaka, T.; Sawa, H.; Slanina, Z.; Mizorogi, N.; Nagase, S.
  • Journal Title: J. Am. Chem. Soc. 130 Pages: 983-989
  • Peer Reviewed
• [Journal Article] Nonadiabatic electron wavepacket dynamics of molecules in an intense laser field. An ab initio electronic state study (2008)
  • Author(s): Yonehara, T.; Takatsuka, K.
  • Journal Title: J. Chem. Phys. 128 Pages: 154104
  • Peer Reviewed
• [Journal Article] Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)-Vinyl Complex? Theoretical Study (2008)
  • Author(s): Sugiyama, A.; Ohnishi, Y. -y.; Nakaoka, M.; Nakao, Y.; Sato, H.; Sakaki S. Nakao, Y.; Hiyama
  • Journal Title: J. Am. Chem. Soc. 130 Pages: 12975-12985
  • Peer Reviewed
• [Journal Article] Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes (2007)
  • Author(s): Ohnishi, Y. -y.; Nakao, Y.; Sato, H.; Sakaki S.
  • Journal Title: J. Phys. Chem. A 112 Pages: 1946-1955
  • Peer Reviewed
• [Journal Article] Experimental and Theoretical Studies of the Scandium Carbide Endohedral Metallofullerene Sc2C2@C82 and its Carbene Derivative (2007)
  • Author(s): Y. Iiduka, Y.; Wakahara, T.; Nakajima, K.; Nakahodo, T.; Tsuchiya, T.; Maeda, Y.; Akasaka, T.; Yoza, K.; Liu, M.T.H.; Mizorogi, N.; Nagase, S.
  • Journal Title: Angew. Chem. Int. Ed. 46 Pages: 5562-5564
  • Peer Reviewed
• [Journal Article] Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure (2006)
  • Author(s): Saito, K.; Nakao, Y.; Sato, S.; Sakaki, S.
  • Journal Title: J. Phys. Chem. A 110 Pages: 9710-971
  • Peer Reviewed
• [Journal Article] H 2, Ne, and N 2 Energies of Encapsulation into C 60 Evaluated with the MPWB 1K Functional (2006)
  • Author(s): Slanina, Z.; Pulay, P.; Nagase, S.
  • Journal Title: J. Chem. Theory Comput. 2 Pages: 782-785
  • Peer Reviewed
• [Presentation] Non-Born-Oppenheimer quantum chemistry: Nonadiabatic electron dynamics and nuclear wavepackets beyond the WKB theory (2009)
  • Author(s): Takatsuka, K.
  • Organizer: 13th ICQC International Copngress of Quantum Chemistry
  • Place of Presentation: Univ. of Helsinki, Finland
  • Year and Date: 20090622-20090627
• [Presentation] Geometry and Bonding Nature of Transition Metal Complexes: Theoretical Study with Frontier-Orbital-Consistent Effective Potentials (FOC-EP) (2008)
  • Author(s): S. Sakaki
  • Organizer: The 8th WATOC2008 (World Association of Theoretical and Computational Chemists
  • Place of Presentation: Sydney, Australia
  • Year and Date: 20080914-20080909
• [Presentation] The Important Interplay between Theoretical Calculations and Experiment (2008)
  • Author(s): S. Nagase
  • Organizer: The 8th International Congress of World Association of Theoretical and Computational Chemists (WATOC)
  • Place of Presentation: Sydney (Australia)
  • Year and Date: 20080900
• [Book] Carbon Nanostructures: Calculations of their Energetics, Thermodynamics and Stability, " in Carbon Nanotubes and Related Structures (2009)
  • Author(s): Z. Slanina, F. Uhlik, S. -J. Lee, S. Nagase, T. Akasaka, D.M. Guldi, N. Martin, J. Wiley
  • Total Pages: 491-523
• [Book] Computational Modeling for Homogeneous and Enzymatic Catalysis(Heterolytic a-Bond Activation by Transition Metal Complexes) (2008)
  • Author(s): K. Morokuma, D.J. Musaev, S. Sakaki, N. Ochi, Y. Ohnishi
  • Total Pages: 265-284
  • Publisher: Wiley-VCH
• [Remarks]
  • URL: http://www.riron.moleng.kyoto-u.ac.jp