Structures and Properties of 1,2,3-Triazoles and 1,2,4-Triazoles

In this paper, the fully optimized molecular geometries and electronic structures of six 1,2,3- and 1,2,4-triazoles were calculated using density functional theory B3LYP/6-311G** method. The salvation energies were obtained by SCRF in THF. The results show that the total energies of F are the lowest both in gas and liquid phases, and the order of thermodynamic stabilities of the title compounds is F>D>C>B>E>A. Their frontier orbital energy gaps and electron delocalization also support that F is the most stable. All the computed conclusions are in good agreement with the experiments. Vibrational frequencies of the title compounds were com- puted. The thermodynamic properties and their temperature curves of six compounds were obtai- ned by using the statistical thermodynamic method with the temperature ranging from 200 to 1000 K.