Chelates of 3- and 5-hydroxyflavone: Quantum chemical study

Abstract

The chemical and electronic structure of 3-hydroxyflavone, 5-hydroxyflavone and their metal complexes (Al3+, Ca2+, Cu+/2+, Mg2+, Ni2+, Sc3+ and Zn2+) were studied using Density Functional Theory. The influence of the solvent was estimated by comparing gas phase and solution-based calculations. The metal chelating ability was assessed from the complexation binding energies corrected on Basis Set Superposition Error. Electronic structure was described by vertical optical transitions calculated using TD-DFT with various functionals. Thetheoretical results were compared and correlated with the available experimental data.