DFT and TD-DFT investigation and spectroscopic characterization of the molecular and electronic structure of the Zn(II)–3-hydroxyflavone complex

The ground and low-lying excited electronic states of the 1:1 complex of Zn with 3-hydroxyflavone (3HF) in methanol solution are studied using DFT approach. Molecular and electronic properties are calculated using B3LYP, while excited singlet states are examined using TD-DFT methodology. A very good agreement was found between the theoretical absorption electronic spectrum of [Zn(3HF)]+ and the experimental one. A structural and spectroscopic comparison is made with the [Pb(3HF)]+ chelate.