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

Cornard JP; Dangleterre L; Lapouge C

Chemical Physics Letters, Vol.419, No.1-3, 304-308, 2006

DOI10.1016/j.cplett.2005.11.101 Export Citation

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

Cornard JP, Dangleterre L, Lapouge C

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. (c) 2005 Elsevier B.V. All rights reserved.