CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

The structural-dynamic models of five members azacyclic compounds. 1,2,5- and 1,3,4-oxodiazole and thiadiazole

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The structural-dynamic models of five members azacyclic compounds. 1,2,5- and 1,3,4-oxodiazole and thiadiazole  // Caspian journal : management and high technologies. — 2009. — №2. — pp. 54-60.

The structural-dynamic models of the five members cyclic compounds 1,2,5- and 1,3,4-oxodiazole and thiadiazole are made with taking into consideration anharmonic effects. The influence of choice of bases on the results of theoretical analysis of vibrational spectra of the compounds researched is found out. Calculations of spectra are taken by ab initio method DFT/B3LYP with bases from 6-31G (d) to 6-311G++ (d,p).

Key words: spirits,methanol,ethanol,adiabatic potential,molecular modeling,ab initio methods,DFT,vibrational spectra,IR-spectra.