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,Meng-Yang Li,Gerui Pei,Pei Zhao,Xintian Zhao,Guanchen Wu,Chuncai Kong,Zhimao Yang,Masahiro Ehara,Tao Yang

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).

2021

Song Xu
Meng-Yang Li
Gerui Pei
Pei Zhao
Xintian Zhao
Guanchen Wu
Chuncai Kong
Zhimao Yang
Masahiro Ehara
Tao Yang

First-principles calculations have been carried out for the 20-electron transition metal complexes (Cp)2TMO and their molecular wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W). The calculati...

Keywords:

Atomic electron transition
Molecular wire
Metal
Crystallography
Transition metal
Chemistry

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