Title: An ASED-MO calculation of the energy levels of a copper(III) complex: the (bis(maleonitriledithiolato)copper(III))-complex anion
Abstract: The molecular orbitals of bis(maleonitriledithiolato)copper(III)− were calculated by the ASED-MO method. The empty molecular orbital with 25% 3dx2 t-y2 (Cu) orbital character also has 41% 3s, 3p, 3d (S) and 34% 2s, 2p (C, N) atomic orbital character. Empty antibonding πv (S) levels are below this molecular orbital. The HOMO is a πv (S) level which has 26% 3dxz+yz character. An almost pure πh (S) level is below the HOMO and is followed by the b2g (π*), πv, (S), πh (S), b4g (π*), a1g (σ*), and b3g (π*) molecular orbitals. The σ → σ* transitions from the σc–s molecular orbitals to the empty molecular orbital with 25% 3dx2−y2 (Cu) atomic orbital contribution in it, which is fully allowed, is calculated to have an average oscillator strength of 1.40.
Publication Year: 1991
Publication Date: 1991-01-01
Language: en
Type: article
Indexed In: ['crossref']
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