Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution

• Project/Area Number: 23550018
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyushu University
• Principal Investigator: NAKANO Haruyuki 九州大学, 理学(系)研究科(研究院), 教授 (90251363)
• Co-Investigator(Renkei-kenkyūsha): KAWASHIMA Yukio 理化学研究所, 計算科学研究機構, 研究員 (90452739) ; WATANABE Yoshihiro 九州大学, 理学研究院, 助教 (20315055) ; YOSHIDA Norio 九州大学, 高等研究院, 准教授 (10390650) ; TSUNEDA Takao 山梨大学, 燃料電池ナノ材料研究センター, 教授 (20312994)
• Project Period (FY): 2011 – 2013
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000); Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2011: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
• Keywords: 理論化学 / 擬縮退系 / 多配置電子状態理論 / シミュレーション技法 / 相対論的電子状態理論 / 多配置電子状態炉論 / シミュレーション手法

Research Abstract

We developed (1) multiconfigurational electronic structure methods for complex molecular systems and (2) simulation methods for the free energy surface construction of chemical reactions in solution phase, and applied them to chemical phenomena including metal complexes in solution: development of the new relativistic MCSCF method and perturbation theory, analysis of the solvent effect and on the excitation spectra of the MnO4 anion and CrO4 dianion, analysis of solvation in a mixed solvent of amino acid, and analysis of proton transfer reaction of glycine in a mixed solvent, etc.

Research Products

• [Journal Article] N, S, P-Hybrid Donor-π-Acceptor Organic Dyes for Dye-Sensitized Solar Cell : Synthesis, Optical Properties, and Photovoltaic Performances (2014)
  • Author(s): Y. Matano, Y. Hayashi, H. Nakano, H. Imahori
  • Journal Title: Heteroatom Chem Volume: (in press)
  • Peer Reviewed
• [Journal Article] Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in NaCl aqueous solution (2014)
  • Author(s): Y. Kasai, N. Yoshida, H. Nakano
  • Journal Title: J. Mol. Liq Volume: (in press) Pages: 32-37
  • DOI: 10.1016/j.molliq.2014.02.013
  • Peer Reviewed
• [Journal Article] Covalently Linked 5,15-Diazaporphyrin Dimers: Promising Scaffolds for Highly Conjugated Azaporphyrin π-System (2014)
  • Author(s): Yoshihiro Matano, Daisuke Fujii, Tarou Shibano, Ko Furukawa, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori
  • Journal Title: Chem. Eur. J. Volume: 20 Issue: 12 Pages: 3342-3349
  • DOI: 10.1002/chem.201304626
  • Peer Reviewed
• [Journal Article] Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication (2014)
  • Author(s): M. Suzuki, T. Aotake, Y. Yamaguchi, N. Noguchi, H. Nakano, K.-I. Nakayama, H. Yamada
  • Journal Title: J. Photochem. Photobiol. C Volume: 18 Pages: 50-70
  • DOI: 10.1016/j.jphotochemrev.2013.10.003
  • NAID: 120006334959
  • Peer Reviewed
• [Journal Article] Relativistic Multireference Perturbation Theory and ItsSemi-Approximate Second-Order Form (2014)
  • Author(s): 鈴木聡, 戎崎遼, 渡邉祥弘, 中野晴之
  • Journal Title: Journal of Computer Chemistry, Japan Volume: 13 Issue: 1 Pages: 32-42
  • DOI: 10.2477/jccj.2013-0021
  • NAID: 130003391637
  • ISSN: 1347-1767, 1347-3824
  • Peer Reviewed
• [Journal Article] Solvent effect on excited states of merocyanines : A theoretical study using the RISM-SCF method (2013)
  • Author(s): Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
  • Journal Title: Chem. Phys. Lett Volume: 583 Pages: 69-73
  • DOI: 10.1016/j.cplett.2013.08.004
  • Peer Reviewed
• [Journal Article] Three-dimensional Reference Interaction Site Model Self-consistent Field Study of the Solvation and Electronic Structures of [Cr(H2O)6]3+ in Aqueous Solution (2013)
  • Author(s): S. Fujishige, Y. Kawashima, N. Yoshida, H. Nakano
  • Journal Title: J. Phys. Chem. A Volume: 117 Issue: 34 Pages: 8314-8322
  • DOI: 10.1021/jp405876g
  • Peer Reviewed
• [Journal Article] Nickel (II) and Copper (II) Complexes of β-Unsubstituted 5, 15-Diazaporphyrins and Pyridazine-Fused Diazacorrinoids : Metal-Template Syntheses and Peripheral Functionalizations (2012)
  • Author(s): Yoshihiro Matano
  • Journal Title: Chem.Eur.J. Volume: 18 Issue: 20 Pages: 4250-4257
  • DOI: 10.1002/chem.201200463
  • Peer Reviewed
• [Journal Article] Retro-Diels-Alder Approach to the Synthesis of π-Expanded Azuliporphyrins and Their Porphyrinoid Aromaticity (2012)
  • Author(s): T. Okujima, T. Kikkawa, H. Nakano, H. Kubota, N. Fukugami, N. Ono, H. Yamada, H. Uno
  • Journal Title: Chem. Eur. J. Volume: 18 Issue: 40 Pages: 12854-12863
  • DOI: 10.1002/chem.201201399
  • Peer Reviewed
• [Journal Article] Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities (2012)
  • Author(s): Y. Matano, T. Shibano, H. Nakano, Y. Kimura, H. Imahori
  • Journal Title: Inorg. Chem. Volume: 51 Issue: 23 Pages: 12879-12890
  • DOI: 10.1021/ic301835c
  • Peer Reviewed
• [Journal Article] Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory (2012)
  • Author(s): S. Suzuki, R. Ebisuzaki, Y. Kawashima, Y. Watanabe, H. Nakano
  • Journal Title: Kyushu University Global-COE Program, Science for Future Molecular Systems Volume: 5 Pages: 41-43
• [Journal Article] Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study (2012)
  • Author(s): Y. Kawashima, S. Yamamoto, T. Sakata, H. Nakano, K. Nishiyama, R. Akiyama
  • Journal Title: J. Phys. Soc. Jpn. Volume: 81 Issue: Suppl.A Pages: SA024-SA024
  • DOI: 10.1143/jpsjs.81sa.sa024
  • Peer Reviewed
• [Journal Article] Solvent effect on the absorption spectra of coumarin 120 in water : A combined quantum mechanical and molecular mechanical study (2011)
  • Author(s): T. Sakata, Y. Kawashima, H. Nakano
  • Journal Title: J. Chem. Phys Volume: 134 (1) Issue: 1
  • DOI: 10.1063/1.3506616
  • Peer Reviewed
• [Journal Article] Identification of geometrical isomers using vibrational circular dichroism spectroscopy : a series of mixed-ligand complexes of diamagnetic Co(III) ions (2011)
  • Author(s): H. Sato, H. Uno, H. Nakano
  • Journal Title: Dalton Trans Volume: 40 (6) Issue: 6 Pages: 1332-1337
  • DOI: 10.1039/c0dt01342k
  • Peer Reviewed
• [Journal Article] Parallel Implementation of the Four- Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions (2011)
  • Author(s): R. Ebisuzaki, Y. Watanabe, Y. Kawashima, H. Nakano
  • Journal Title: J. Chem. Theory Comp Volume: 7 (4) Issue: 4 Pages: 998-1005
  • DOI: 10.1021/ct2000205
  • Peer Reviewed
• [Journal Article] A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals : implementation for electronic excited states (2011)
  • Author(s): Y. Kawashima, H. Nakano, J. Jung, S. Ten-no
  • Journal Title: Phys. Chem. Chem. Phys Volume: 13 (24) Issue: 24 Pages: 11731-11738
  • DOI: 10.1039/c1cp20438f
  • Peer Reviewed
• [Presentation] Theoretical Analysis of Co-Solvent Effects on Intramolecular Proton Transfer Reaction of Glycine in Water-Acetonitrile Mixture (2013)
  • Author(s): Y. Kasai, N. Yoshida, H. Nakano
  • Organizer: 33rd International Conference on Solution Chemistry
  • Place of Presentation: Kyoto
• [Presentation] 相対論的分子軌道法における種々の二成分法の近似精度について (2013)
  • Author(s): 井上頌基, 鈴木聡, 渡邉祥弘, 中野晴之
  • Organizer: 第16回理論科学討論会
  • Place of Presentation: 福岡
• [Presentation] 相対論的分子軌道法における種々の２成分法の近似精度について (2013)
  • Author(s): 井上頌基，鈴木聡，渡邉祥弘，中野晴之
  • Organizer: 理論化学討論会
  • Place of Presentation: 福岡
• [Presentation] 相対論的分子軌道法における種々の２成分法の近似精度について (2013)
  • Author(s): 井上頌基，鈴木聡，渡邉祥弘，中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 京都
• [Presentation] 3D-RISM-SCF法によるメロシアニンの電子状態に対する溶媒効果の解析 (2013)
  • Author(s): 田中佑一，吉田紀生，中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 京都
• [Presentation] 3D-RISM-SCF Study of Solvent Effects on Excitation Spectra of Merocyanines (2013)
  • Author(s): Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
  • Organizer: 33rd International Conference on Solution Chemistry
  • Place of Presentation: Kyoto
• [Presentation] ORMAS-MCSCF 法に基づく相対論的多参照摂動法の開発 (2012)
  • Author(s): 鈴木聡, 渡邉祥弘, 中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 東京
• [Presentation] RISM-SCF 法によるメロシアニン類の励起スペクトルに対する溶媒効果と溶媒和構造 (2012)
  • Author(s): 田中佑一, 吉田紀生, 中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 相対論的分子軌道法における負エネルギースピノールの効果 (2012)
  • Author(s): 井上頌基、渡邉祥弘、中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 東京
• [Presentation] ORMAS-MCSCFに基づく相対論的多参照摂動法の開発 (2012)
  • Author(s): 鈴木聡、渡邉祥弘、中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 東京
• [Presentation] RISM-SCF法によるメロシアニン類の励起スペクトルに対する溶媒効果と溶媒和構造 (2012)
  • Author(s): 田中佑一、吉田紀生、中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 東京
• [Presentation] 多参照摂動法と原子価結合法によるシラベンゼン類の励起状態の解析 (2012)
  • Author(s): 二宮幸浩、中垣雅之、川島雪生、中野晴之
  • Organizer: 分子科学討論会
  • Place of Presentation: 東京
• [Presentation] no-virtual-pair 近似による希ガス原子の相対論的電子相関エネルギーへの影響 (2011)
  • Author(s): 渡邉祥弘, 井上頌基, 戎崎遼, 中野晴之
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 岡山
• [Presentation] Four-component relativistic multireference perturbation theory (2011)
  • Author(s): R. Ebisuzaki, S. Suzuki, Y. Kawashima, Y. Watanabe, H. Nakano
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
  • Place of Presentation: Tokyo
• [Presentation] Four-component relativistic multireference perturbation theory (2011)
  • Author(s): H. Nakano
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)(招待講演)
  • Place of Presentation: Tokyo, Japan
• [Book] 基礎化学結合論 (2013)
  • Author(s): 中野晴之・原田賢介・大橋和彦・寺嵜亨・関谷博
  • Total Pages: 120
  • Publisher: 学術図書出版社
• [Remarks] ホームページ
  • URL: http://ccl.scc.kyushu-u.ac.jp/