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Butadiene as a ligand in open sandwich compounds.
Fan, Qunchao; Fu, Jia; Li, Huidong; Feng, Hao; Sun, Weiguo; Xie, Yaoming; King, R Bruce; Schaefer, Henry F.
Afiliación
  • Fan Q; School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, China. fenghao@mail.xhu.edu.cn.
Phys Chem Chem Phys ; 20(8): 5683-5691, 2018 Feb 21.
Article en En | MEDLINE | ID: mdl-29410994
Theoretical methods show that the lowest energy bis(butadiene)metal structures (C4H6)2M (M = Ti to Ni) have a perpendicular relative orientation of the two butadiene ligands corresponding to a tetrahedral coordination of the central metal atom to the four C[double bond, length as m-dash]C double bonds of the butadiene ligands. Distribution of the metal d electrons in the resulting tetrahedral ligand field rationalizes the predicted spin states increasing monotonically from singlet to quartet from nickel to manganese and back from quartet to singlet from manganese to titanium.

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: China

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: China