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A01 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

2021

[35] Lifetimes of Be3 and Mg3 Cluster Dianions,
Jeremy U. Davis Jr.; Quan Manh Phung; Takeshi Yanai; Masahiro Ehara; Thomas Sommerfeld, J. Phys. Chem. A, 125, 3579 - 3588, 2021
DOI: 10.1021/acs.jpca.1c00770.
[34] Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W),
Song Xu; Mengyang Li; Gerui Pei; Pei Zhao; Xintian Zhao; Guanchen Wu; Chuncai Kong; Zhimao Yang; Masahiro Ehara; Tao Yang, J. Phys. Chem. A, 125, 3, 721 - 730, 2021
DOI: 10.1021/acs.jpca.0c07402.
[33] Substitution Effect on the Nonradiative Decay and trans → cis Photoisomerization route: A Guideline to Develop Efficient Cinnamate Based Sunscreens,
Shin-nosuke Kinoshita; Yu Harabuchi; Yoshiya Inokuchi; Satoshi Maeda; Masahiro Ehara; Kaoru Yamazaki; Takayuki Ebata, Phys. Chem. Chem. Phys., 23, 834 - 845, 2021
DOI: 10.1039/D0CP04402D.
[32] Selective Catalytic Reduction of NO with NH3 over Cu-Exchanged CHA, GME, and AFX Zeolites: A DFT Study,
Pei Zhao; Bundet Boekfa; Ken-ichi Shimizu; Masaru Ogura; Masahiro Ehara, Catal. Sci. Tech., 11, 1780 - 1790, 2021
DOI: 10.1039/D0CY02342F.

2020

[31] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach,
Takafumi Shiraogawa; Masahiro Ehara, J. Phys. Chem. C, 124, 24, 13329 - 13337, 2020
DOI: 10.1021/acs.jpcc.0c01730.
[30] Impact of Enantiomeric Ligand Composition on the Photophysical Properties of Chiral Ag29 Nanoclusters,
Hiroto Yoshida; Jatish Kumar; Masahiro Ehara; Yasuo Okajima; Fumio Asanoma; Tsuyoshi Kawai; Takuya Nakashima, Bull. Chem. Soc. Jpn., 93, 834 - 840, 2020
DOI: 10.1246/bcsj.20200089.
[29] Resonant States in Cyanogen NCCN,
Pamir Nag; Roman Čurík; Michal Tarana; Miroslav Polášek; Masahiro Ehara; Thomas Sommerfeld; Juraj Fedor, Phys. Chem. Chem. Phys., 22, 23141 - 23147, 2020
DOI: 10.1039/D0CP03333B.
[28] Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN, or NO+),
Gerui Pe; Pei Zhao; Song Xu; Xintian Zhao; Chuncai Kong; Zhimao Yang; Masahiro Ehara; Tao Yang, ChemistryOpen, 9, 1195 - 1201, 2020
DOI: 10.1002/open.202000248.
[27] Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications,
Quan Manh Phung; Yuki Komori; Yuki Komori; Thomas Sommerfeld; Masahiro Ehara, J. Chem. Theory Comput, 16, 2606 - 2616, 2020
DOI: 10.1021/acs.jctc.9b01032.
[26] DFT/TD-DFT Investigation on the Photoinduced Electron Transfer of Diruthenium and Viologen Complexes,
Malinee Promkatkaew; Songwut Suramitr; Thitinun Karpkird; Masahiro Ehara; Supa Hannongbua, J. Lumin, 222, 117121-1-9, 2020
DOI: 10.1016/j.jlumin.2020.117121.
[25] Importance of the Pd and Surrounding Site in Hydrosilylation of Internal Alkynes by Palladium-Gold Alloy Catalyst,
Tumpa Sadhukhan; Anchalee Junkaew; Pei Zhao; Hiroki Miura; Tetsuya Shishido; Masahiro Ehara, Organometallics, 39, 528 - 537, 2020
DOI: 10.1021/acs.organomet.9b00745.
[24] Theoretical Study on 31P NMR Chemical Shifts of Phosphorus-Modified CHA Zeolites,
Pei Zhao ; Bundet Boekfa; Toshiki Nishitoba; Nao Tsunoji; Tsuneji Sano; Toshiyuki Yokoi; Masaru Ogura; Masahiro Ehara, Micropor. Mesopor. Mat., 294, 109908, 2020
DOI: 10.1016/j.micromeso.2019.109908.
[23] Reaction Mechanism, Norbornene and Ligand Effects, and Origins of Meta-Selectivity of Pd/Norbornene-Catalyzed C–H Activation,
Tao Yang; Chuncai Kong; Shengchun Yang; Zhimao Yang; Sen Yang; Masahiro Ehara, Chem. Sci., 11, 113 - 125, 2020
DOI: 10.1039/c9sc04720d.

2019

[22] Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines,
Takafumi Shiraogawa; Masahiro Ehara, ChemPhotoChem, 3, 707 - 718, 2019
DOI: 10.1002/cptc.201900064.
[21] Influence of Local Strain Caused by Cycloaddition on the Band Gap Control of Functionalized Single-Walled Carbon Nanotubes,
Yutaka Maeda; Kiyonori Kuroda; Haruto Tambo; Hiyori Murakoshi; Yui Konno; Michio Yamada; Pei Zhao; Xiang Zhao; Shigeru Nagase; Masahiro Ehara, RSC Adv., 9, 13998 - 14003, 2019
DOI: 10.1039/c9ra02183c.
[20] Theoretical Insight into Configurational Selectivity of Functionalized Single-Walled Carbon Nanotubes Based on the Clar Sextet Theory,
Pei Zhao; Yutaka Maeda; Masahiro Ehara, J. Phys. Chem. C, 123, 30, 18629 - 18637, 2019
DOI: 10.1021/acs.jpcc.9b03655.
[19] Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics,
Masahiro Ehara; U. Deva Priyakumar, Chem. Record, 19, 947 - 959, 2019
DOI: 10.1002/tcr.201800177.
[18] The Direct Observation of the Doorway 1* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens,
Shin-nosuke Kinoshita; Yoshiya Inokuchi; Yuuki Onitsuka; Hiroshi Kohguchi; Nobuyuki Akai; Takafumi Shiraogawa; Masahiro Ehara; Kaoru Yamazaki; Yu Harabuchi; Satoshi Maeda; Takayuki Ebata, Phys. Chem. Chem. Phys., 21, 19755 - 19763, 2019
DOI: 10.1039/C9CP02914A.

2018

[17] 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.
[16] 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 .
[15] 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.
[14] 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.
[13] 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.
[12] 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.
[11] 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.
[10] 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.

2017

[9] 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.
[8] 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 .
[7] 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.
[6] 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.
[5] 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 .
[4] 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.
[3] 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.

2016

[2] 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.
[1] 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.