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).

Xu, Song; Li, Mengyang; Pei, Gerui; Zhao, Pei; Zhao, Xintian; Wu, Guanchen; Kong, Chuncai; Yang, Zhimao; Ehara, Masahiro; Yang, Tao

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).

Xu, Song; Li, Mengyang; Pei, Gerui; Zhao, Pei; Zhao, Xintian; Wu, Guanchen; Kong, Chuncai; Yang, Zhimao; Ehara, Masahiro; Yang, Tao.

Afiliação

Xu S; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Li M; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Pei G; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Zhao P; Research Center for Computational Science, Institute for Molecular Science, Nishigonaka 38, Myodaiji, Okazaki 444-8585, Japan.
Zhao X; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan.
Wu G; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Kong C; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Yang Z; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Ehara M; MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Yang T; Research Center for Computational Science, Institute for Molecular Science, Nishigonaka 38, Myodaiji, Okazaki 444-8585, Japan.

J Phys Chem A ; 125(3): 721-730, 2021 Jan 28.

Article em En | MEDLINE | ID: mdl-33464900

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article