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Research of electronic absorption spectra of benzazols derivatives by ab initio calculations
Author(s) -
Irgibaeva I. S.,
Birimzhanova D. A.,
Barashkov N. N.
Publication year - 2008
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.21819
Subject(s) - intramolecular force , time dependent density functional theory , ab initio , chemistry , excited state , basis set , density functional theory , stokes shift , spectral line , absorption spectroscopy , computational chemistry , ab initio quantum chemistry methods , proton , molecular physics , atomic physics , luminescence , molecule , physics , quantum mechanics , stereochemistry , organic chemistry , optics
Using the method of density functional theory in approximating B3LYP with the basis set 6‐31G* the computations of structures and UV–vis spectra (TDDFT method) of benzazols derivatives were performed. The comparison of estimated electron spectra with the observed ones was made indicating good agreement of theoretically obtained results with experiment. Moreover these compounds have distinctive spectral‐luminescent properties (large stokes shift) because of intramolecular proton transfer in excited state. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008