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A computational study of the absorption spectra of 1‐substituted phenyl‐3,5‐diphenylformazans
Author(s) -
Tezcan Habi̇be,
Tokay Nesri̇n
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22639
Subject(s) - density functional theory , chemistry , polarizable continuum model , polarizability , absorption spectroscopy , spectral line , ground state , computational chemistry , absorption (acoustics) , time dependent density functional theory , molecule , atomic physics , physics , optics , quantum mechanics , organic chemistry , solvation
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 λ max of the UV–visible (UV–vis) spectra for the studied formazans. Comparison of experimental and theoretical results showed that λ max of the UV–vis spectra could be reproduced by TD‐DFT. The effects of chemical substitution on the UV–vis spectra were analyzed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010