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

Tezcan H., Tokay N.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.110, no.12, pp.2140-2146, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 110 Issue: 12
  • Publication Date: 2010
  • Doi Number: 10.1002/qua.22639
  • Journal Name: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2140-2146
  • Hacettepe University Affiliated: Yes

Abstract

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