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% 3 d x 2 t-y 2 (Cu) orbital character also has 41% 3 s, 3 p, 3 d (S) and 34% 2 s, 2 p (C, N) atomic orbital character. Empty antibonding π v (S) levels are below this molecular orbital. The HOMO is a π v (S) level which has 26% 3 d xz+yz character. An almost pure π h (S) level is below the HOMO and is followed by the b 2 g (π*), π v , (S), π h (S), b 4 g (π*), a 1 g (σ*), and b 3 g (π*) molecular orbitals. The σ → σ* transitions from the σ c–s molecular orbitals to the empty molecular orbital with 25% 3 d x 2− y 2 (Cu) atomic orbital contribution in it, which is fully allowed, is calculated to have an average oscillator strength of 1.40.