Electrochemical and computational study of copper (II) alkylpyrazolone based enamine complex

Abstract

The cyclic voltammograms (CV) of the copper complex CuL2, L: C19H26N30 [1-(n-hexyl)-3-methyl-4-[1-phenylaminopropylidene]-2-pyrazolin-5-one] have been studied. The CV profiles of CuL2 show one or two reduction and oxidation wave. The energy level corresponding to the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of CuL2 have been determined experimentally from the first oxidation and reduction onset potential, respectively. These valúes were also estimated from Density Functional calculations. The electrochemical energy gap deduced from these measurements (Eg~1.03 eV) agrees quite well with the theoretical value. © 2009 Sociedad Chilena de Química.