Theoretical Studies of Copper(II) Hydroxamate Complexes: Molecular Structures, HOMO–LUMO Study, Reactivity Descriptors, Spectral Analyses, and Molecular Docking Study

The geometry of copper(II) indole-3-acetohydroxamate/3-nitroacetohydroxamate/2-chlorophenylacetohydroxamate computed by B3LYP/6-311++G(d, p) and UPBEPBE basic set has shown these to be distorted tetrahedral structure. The global reactivity descriptors have been calculated by HOMO and LUMO energies. The NBO charges have been computed for all complexes. The theoretical vibrational frequencies, UV-Vis, 1H NMR and 13C NMR spectra have been computed for complexes. The molecular docking has been studied against receptors of human mutant p53 (4MZI). The interactions of the receptors with ligands and complexes, their binding energy value have been computed.