Ab initio study of the change from η5- to η1-coordination in group 12 dimetallocenes MM′(C5H5)2 with M, M′ = Zn, Cd, Hg

Chemical Physics

Volumn 333, Issue 2-3, 2007, Pages 201-207

  Philpott, Michael R ^a,b   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b NONE   (United States)

Author keywords

Cadmous; Cd22 +; Density functional theory (DFT); Dimetallocene; Dizincocene; Electron localization function (ELF); Electronic structure; Hg22 +; Kohn Sham level; Mercurous; Partial charge density; Quantum electronic structure; Zincous; Zn2( 1 C5H5)2; Zn2( 5 C5H5)2; Zn22 +

Indexed keywords

EID: 33947232084     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.01.024     Document Type: Article

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