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A01 江原 正博

 江原 正博

計画
A01

所 属

自然科学研究機構 分子科学研究所 計算科学研究センター

役 職

教授

連絡先

ehara@ims.ac.jp

研究室HP

http://tc.ims.ac.jp/index.html

研究課題

非対称金属配位場を有する超分子系の構造・物性・反応に関する理論研究

研究組織

研究協力者:福田 良一(京都大学触媒・電池元素戦略ユニット・准教授)

研究内容

本研究課題では、複雑系の非対称性を記述するキラル基礎理論を開発し、理論・計算化学に基づいて「配位アシンメトリー化学」に関する基礎研究を実施する。具体的には、実験と連携し、(1)複雑系基礎理論に基づくキラリティ増幅機構や非対称因子の理論解析、(2)金属反応中心をもつ構造体の触媒反応や超分子系の構造と光物性、(3)自己組織化系の集積ダイナミクスとキラル光物性、(4)金属ナノクラスターの構造と電子状態および触媒活性、(5)有機金属構造体における非対称分子認識などに関して理論研究を推進する。これらの基礎研究を通じて、複雑系の非対称性に関する理論研究の基盤技術を確立し、配位アシンメトリー化学に関わる様々な化学事象の理論解析や分子設計を実施する。

専門分野

理論・計算化学、物理化学、不均一系触媒

研究キーワード

キラル基礎理論、非対称反応場、金属ナノクラスター、超分子、エキシトンカップリング

研究業績

2018

[14] Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate,
Shin-nosuke Kinoshita; Yasunori Miyazaki; Masataka Sumida; Yuuki Onitsuka; Hiroshi Kohguchi ; Yoshiya Inokuchi; Nobuyuki Akai; Takafumi Shiraogawa; Masahiro Ehara; Kaoru Yamazaki; Yu Harabuchi; Satoshi Maeda; Tetsuya Taketsugu; Takayuki Ebata, Phys. Chem. Chem. Phys., 20, 17583 - 17598, 2018
DOI: 10.1039/C8CP00414E.
[13] Silicon-Coordinated Nitrogen-Doped Graphene as a Promising Metal-Free Catalyst for N2O Reduction by CO: A Theoretical Study,
Anchalee Junkaew; Supawadee Namuangruk; Phornphimon Maitarad; Masahiro Ehara, RSC Adv., 8, 22322 - 22330, 2018
DOI: 10.1039/C8RA03265C.
[12] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems,
Takafumi Shiraogawa; Masahiro Ehara; Sandro Jurinovich; Lorenzo Cupellini; Benedetta Mennucci, J. Comput. Chem., 39, 931 - 935, 2018
DOI: 10.1002/jcc.25169.
[11] Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water,
Thomas Sommerfeld; Joshua B. Melugin; Masahiro Ehara, J. Phys. Chem. A, 122, 9, 2580 - 2586, 2018
DOI: 10.1021/acs.jpca.7b12669.
[10] Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions,
Takanori Iwasaki; Asuka Fukuoka; Wataru Yokoyama; Xin Min; Ichiro Hisaki; Tao Yang; Masahiro Ehara; Hitoshi Kuniyasu; Nobuaki Kambe, Chem. Sci., 9, 2195 - 2211, 2018
DOI: 10.1039/C7SC04675H .

2017

[9] Intramolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study,
Karan Bobuatong; Hidehiro Sakurai; Masahiro Ehara, ChemCatChem, 9, 24, 4490 - 4500, 2017
DOI: 10.1002/cctc.201700839.
[8] Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis,
Thomas Sommerfeld; Joshua B. Melugin; Prakash Hamal; Masahiro Ehara, J. Chem. Theory Comput., 13, 6, 2550 - 2560, 2017
DOI: 10.1021/acs.jctc.6b01228 .
[7] Diels-Alder Cycloaddition of Cyclopentadiene and C60 under the Extreme High Pressure,
Tao Yang; Ryoichi Fukuda; Roberto Cammi; Masahiro Ehara, J. Phys. Chem. A, 121, 22, 4363 - 4371, 2017
DOI: 10.1021/acs.jpca.7b02805.
[6] Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study,
Marika Savarese; Umberto Raucci; Ryoichi Fukuda; Carlo Adamo; Masahiro Ehara; Nadia Rega; Ilaria Ciofini, J. Comput. Chem., 38, 14, 1084 - 1092, 2017
DOI: 10.1002/jcc.24780 .
[5] A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni),
Tao Yang; Ryoichi Fukuda; Saburo Hosokawa; Tsunehiro Tanaka; Shigeyoshi Sakaki; Masahiro Ehara, ChemCatChem, 9, 7, 1222 - 1229, 2017
DOI: 10.1002/cctc.201601713.
[4] Probing the Electronic Structures of Con (n = 1–5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations,
Tao Yang; Masahiro Ehara, Phys. Chem. Chem. Phys., 19, 3679 - 3687, 2017
DOI: 10.1039/C6CP06785A.
[3] Computational Studies on Reaction Mechanism and Origins of Selectivities in Nickel-Catalyzed (2+2+2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes,
Tao Yang; Masahiro Ehara, J. Org. Chem., 82, 4, 2150 - 2159, 2017
DOI: 10.1021/acs.joc.6b02957.

2016

[2] Electronic Transitions in Confomationally Controlled Peralkylated Hexasilane,
Yuki Kanazawa; Hayato Tsuji; Masahiro Ehara; Ryoichi Fukuda; Deborah L. Casher; Kohei Tamao; Hiroshi Nakatsuji; Josef Michl, ChemPhysChem, 19, 3010 - 3022, 2016
DOI: 10.1002/cphc.201600633.
[1] Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone,
Aditi Gupta; Bundet Boekfa; Hidehiro Sakurai; Masahiro Ehara; U. Deva Priyakumar, J. Phys. Chem. C, 120, 17454 - 17464, 2016
DOI: 10.1021/acs.jpcc.6b05097.