IR SPECTRA AND STRUCTURE OF PYRIDO[1.2-a]PYRIMIDINE CARBONITRILES
Lev M.Babkov, Irina V.Ivlieva (Peretokina), Anna A. Mecheryakova, Vitaly.V.Sorokin
Saratov State University, Saratov, Russia
Abstract
The aim of the study was to interpret the structure and IR spectra of the mixture of chromeno[3,4-c]pyridine compound consisting of 4-amino-2-aryl-6h-pyrido[1,2-A]pyrimidine-3-carbonitrile) and 2-(aryl(pyrimidine)-2-ilamino)methyl)malononitrile. IR spectrum was measured at room temperature with Fourier transform infrared spectrometer Shimadzu IR in the spectral range 400-3700 cm-1. Density functional theory B3LYP/6-31G (d) method and the software package GAUSSIAN 03 were used for modeling the structure and IR spectra of the components of mixture in harmonic approximation. The minimum potential energies, the optimal geometries, the force constants, the dipole moments, the frequencies and forms of normal vibrations and their intensities in the IR spectrum were calculated. Geometric structures and calculated spectra of the components were established. Presence of both components was determined.
Speaker
Irina V. Peretokina (Ivlieva)
Saratov State University named after N.G. Chernyshevsky
Russia
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