| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391086 | Chemical Physics Letters | 2006 | 5 Pages |
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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Authors
J.P. Cornard, L. Dangleterre, C. Lapouge,