Local and non-local DF calculation of the structure of the helically twisted 1,3-dimethyl-{( η6-chromium-tricarbonyl)benzo}-[b]naphtho[1,2-d]pyran-6-one: A comparison

Journal of Organometallic Chemistry

Volumn 520, Issue 1-2, 1996, Pages 261-264

  Bringmann, Gerhard ^a   Stowasser, Ralf ^a   Vitt, Daniel ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

Biaryls, configuratively unstable; Biaryls, lactone bridged; Chromium tricarbonyl arene complex; Density functional calculation

Indexed keywords

ARENE;

EID: 0030576433     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/0022-328X(96)06265-1     Document Type: Article

References (19)

1. [1] In this paper, the following acronyms are used: BLYP: Becke Lee Yang Parr; BP: Becke Perdew; DF: density functional; DZVP: double zeta valence split and polarization function; HF: Hartree Fock; LDA: local density approximation; MCP: model core potential; NL: non-local; r.m.s.: root mean square; VWN: Vosko, Wilk, Nusair.
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