Theoretical investigation of dicarboxamide mono copper (II) and novel transition metal complexes : structural, chemical reactivity, vibrational and in-silico biological analysis

Abstract

We are interested to the theoretical investigation of new synthesized dicarboxamide mono copper(II) complex, and other hypothetical one by modifying the transition metal by another one of the same series as (Mn(II), Fe(II), Fe(III), Co(II), Co(III), Cu(II), Ni(II) and Zn(II)). The aim of this study is to predict other stable complexes which can be synthesized and which would have comparable or better biological activity than that obtained experimentally, and predict their synthesis. For this purpose, structural, energetic, spectroscopic (IR, UV–Visible and NMR) properties have been evaluated at the DFT level. The stability of the considered complexes has been studied in the basis of the binding energies. The in-silico biological properties and chemical reactivity descriptors of hypothetical and synthesized compounds have been calculated and discussed