Interpretation of IR Spectra of Pyrido[1,2-a]pyrimidine Systems

Abstract

The structure and IR spectrum of 4-amino-2-aryl-6H-pyrido[1,2-a]pyrimidine-3-carbonitriles and 2-(aryl(pyridine-2-ilamino)methyl)malononitriles were interpreted. IR spectra of the mixtures were measured at room temperature at Fourier Spectrophotometer Shimadzy IR at the area 400-3700 cm-1.
Density functional theory B3LYP/6-31G (d) method implemented in the GAUSSIAN 03 software package was used for modeling the structures and IR spectra of isolated molecules. Geometrical structures were minimized , mechanical and electroptical parameters were calculated, frequencies, intensities and their assignments were observed at harmonical assignment. The IR spectra were interpreted.

Speaker

Irina V. Peretokina
Saratov State University named by N.G.Chernyshevsky
Russia

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