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...

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Bibliographic Details
Published in:Chemical physics letters 2006-02, Vol.419 (1), p.304-308
Main Authors: Cornard, J.P., Dangleterre, L., Lapouge, C.
Format: Article
Language:English
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2005.11.101