Copper(II) Complexes, Single-Crystal EPR, DFT-MO CalculationsSingle-crystal EPR investigations on the paramagnetic Cu1 1 impurity present in the binuclear antiferromagnetically coupled complex (n-Bu4N)2[(dmit)Cu11(tto)CuI,(dmit)] (dmit = dimercaptoisotrithion, tto = tetrathiooxalate) identify the mononuclear S = '/ 2 complex [Cun(dmit)2l2~ as being responsible for the observed EPR spectra. The 63Cu hyperfine structure data as well as the data obtained from density functional theory (DFT) and extended Hückel theory molecular orbital (EHT-MO) calculations were used to characterize the spin-density distribution of the copper complex.
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