Izvestiya of Saratov University.
ISSN 1816-9775 (Print)
ISSN 2541-8971 (Online)


vibrational spectra

Modeling of Adiabatic Potential Parameters for Monosubstituted Benzenes, Pyridines, Pyrones and Thiopyrones

By means of the Density Functional Theory DFT (B3LYP) method, quantum chemical computations of fundamental vibrations spectra of monosubstituted benzenes, pyridines, pyrones and thiopyrones have been carried out. The possibility of the aforesaid method application for the studied series of compounds vibrational spectra prediction have been substantiated.