Abstract
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.
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