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

作者：Tezcan Habibe^*; Tokay Nesrin

来源：International Journal of Quantum Chemistry, 2010, 110(12): 2140-2146.

DOI：10.1002/qua.22639

• formazans
• spectroscopy
• substituent effect
• DFT
• TD-DFT

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.

• 出版日期2010-10