Research of electronic absorption spectra of benzazols derivatives by ab initio calculations

I. S. Irgibaeva, Dinara Birimzhanova, Nikolay N. Barashkov

2008

Data confidence 70 medium

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Abstract

Abstract 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