Ab initio study of structures, energetics, and bonding in formally high-oxidation-state copper organometallics

Organometallics

Volumn 17, Issue 19, 1998, Pages 4136-4145

  Bera, Jitendra K ^a   Samuelson, Ashoka G ^a   Chandrasekhar, Jayaraman ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001126959     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om980373x     Document Type: Article

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150. A preliminary CASSCF study on the ethylene and acetylene complexes of NCu with six electrons distributed over five frontier orbitals confirms that the out-of-plane π-hole closed-shell configuration makes the dominant configuration in each case.
151. The energies of the π-hole states of the linear fragments were approximately obtained by using configurations in which only one of the π MO's is doubly filled.