A Computational Study of the Absorption Spectra of 1-Substituted Phenyl-3,5-Diphenylformazans

被引：7

作者：

Tezcan, Habibe ^{[1
]}

Tokay, Nesrin ^{[2
]}

机构：

[1] Gazi Univ, Dept Chem, Fac Gazi Educ, TR-06500 Teknikokullar, Turkey

[2] Hacettepe Univ, Dept Chem, Fac Sci, TR-06532 Beytepe, Turkey

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 12期

关键词：

formazans; spectroscopy; substituent effect; DFT; TD-DFT; DENSITY-FUNCTIONAL THEORY; FORMAZANS; MOLECULES; ION;

D O I：

10.1002/qua.22639

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：

In this study, the ground-state geometries and absorption wavelengths of 1-substituted (NO(2), COOH) phenyl-3,5-diphenylformazans have been determined with density functional theory (DFT) and time-dependent DFT (TD-DFT) by combining polarizable continuum model. The calculations were carried out by using PBE1PBE functional with four basis sets to determine the lambda(max) of the UV-visible (UV-vis) spectra for the studied formazans. Comparison of experimental and theoretical results showed that lambda(max) of the UV-vis spectra could be reproduced by TD-DFT. The effects of chemical substitution on the UV-vis spectra were analyzed. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2140-2146, 2010

引用

页码：2140 / 2146

页数：7

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