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

被引：39

作者：

Cornard, JP ^{[1
]}

Dangleterre, L ^{[1
]}

Lapouge, C ^{[1
]}

机构：

[1] Univ Sci & Technol Lille, CNRS, UMR 8516, LASIR, F-59655 Villeneuve Dascq, France

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 419卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.11.101

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：304 / 308

页数：5

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