A01 江原 正博
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江原 正博 |
計画 |
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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 |
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役 職 |
教授 |
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連絡先 |
ehara@ims.ac.jp |
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研究室HP |
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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 |
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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） |
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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。 |
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| 専門分野 |
理論・計算化学、物理化学、不均一系触媒 |
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| 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 |
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研究業績
2021
[35] Lifetimes of Be32̶ and Mg32̶ 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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Masahiro Ehara; U. Deva Priyakumar, Chem. Record, 19, 947 – 959, 2019
DOI: 10.1002/tcr.201800177.
[18] The Direct Observation of the Doorway 1nπ* 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.
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.
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 .
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.
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.
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.
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.
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.
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.
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.
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 .
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.
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.
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 .
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.
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.
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.
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.
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.