Electrochemical and Computational Study of Copper (Ii) Alkylpyrazolone Based Enamine Complex

Abstract

The cyclic voltammograms (CV) of the copper complex CuL 2 , L: C 19 H 26 N 3 O [1-(n-hexyl)-3-methyl-4-[1-phenylaminopropylidene]-2-pyrazolin-5-one] have been studied. The CV profiles of CuL 2 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 CuL 2 have been determined experimentally from the first oxidation and reduction onset potential, respectively. These values were also estimated from Density Functional calculations. The electrochemical energy gap deduced from these measurements (E g ~ 1.03 eV) agrees quite well with the theoretical value.

Synthesis and Structural Determination of a New Chalcone 1,5-Bis(3-Methyl-2-Thienyl)penta-1,4-Dien-3-One, C15h14os2

“…5,6 The polymeric precursors employed have been a series of heterocyclic α, β'-unsaturated ketones containing thiophene rings 4,5,7,8 similar to the molecule reported in this work and it has been studied and characterized by electrochemical and ab-initio methods. 9,10 Computational studies proved that the conformation of these molecules are the result of the interaction between the electronic pair of the oxygen in the carbonyl group and the heteroatom in the neighboring ring, indicating a favored conformation. [11][12][13] Electrochemical studies showed the existence of irreversible and asymmetrical peaks.…”