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A02 Masahiro Ehara

Masahiro Ehara

A01 Planning

Affiliation

Research Center for Computational Science, National Institutes of Natural Sciences

Position

Professor

Contact

ehara@ims.ac.jp

HP

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

Research Project

Logical Research on the Structure, Physical Properties, and Reaction in Supramolecular System with Asymmetric Metal Coordination Field

Co-Investigator

Ryoichi Fukuda (Associate Professor, Elements Strategy Initiative for Catalysts and Batteries, Kyoto University)

Abstract

In this project, we plan to develop the fundamental electronic structure theories for describing the chirality of complex systems and to conduct the basic researches of Coordination Asymmetry based on theoretical and computational chemistry. Interplaying with experiments, we will proceed the researches on (1) chrality enhancement mechanism and dissymmetry factor using the fundamental theories for chrality, (2) catalytic reactions of complexes or frameworks with metal reaction center and photophysical property of supramolecules, (3) dynamics and photohysical property of self-assembly systems, (4) geometric structure, electronic structure, and catalytic activity of metal nanoclusters, and (5) asymmetric molecular recognition of metal organic frameworks. Based on these researches, we plan to establish the fundamental methodologies for the theoretical investigation of chirality and asymmetry of complex systems and conduct the theoretical analysis and design of Coordination Asymmetry.

Research Areas

Theoretical and Computational Chemistry, Physical Chemistry, Heterogeneous Catalysis

Keywords

Electronic Structure Theory for Chirality, Asymmetric Reaction Field, Metal Nanocluster, Supramolecule, Exciton Coupling

2019

[18] Theoretical Study on Optical Properties of Multichromophoric Systems Based on Exciton Approach: Modification Guidelines,
Takafumi Shiraogawa; Masahiro Ehara, ChemPhotoChem, , 2019.

2018

[17] Control of Near Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Functionalization with Dendrons,
Yutaka Maeda; Yui Konno; Michio Yamada; Pei Zhao; Xiang Zhao; Masahiro Ehara; Shigeru Nagased, Nanoscale, 20, 23012 - 23017, 2018
DOI: 10.1039/c8nr07983h.
[16] Photophysical Properties of Fluorescent Imaging Biological Probes of NucleicAcids: SAC-CI and TD-DFT Study,
Takafumi Shiraogawa; Gaelle Candel; Ryoichi Fukuda; Ilaria Ciofini; Carlo Adamo; Akimitsu Okamoto; Masahiro Ehara, J. Comput. Chem., 40, 127 - 134, 2018
DOI: 10.1002/jcc.25553.
[15] Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of a Hard Base,
Pussana Hirunsit; Takashi Toyao; S. M. A. Hakim Siddiki; Kenichi Shimizu; Masahiro Ehara, ChemPhysChem., 19, 2848 - 2857, 2018
DOI: 10.1002/cphc.201800723.
[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.