3,5-diamino-1,2,4-triazole Molekülünün Titreşim Frekanslarının ve Moleküler Parametrelerinin Üzerine Çözücü Etkilerinin bir DFT ve FT-IR Çalışması

Abstract

In this paper, solvent environments effects on structural and spectroscopic properties of 3,5-diamino-1,2,4-triazole (Guanazole) antitumor agent have been investigated. Optimized molecular structures were obtained in solvent media. Conformational structures of Guanazole in the gas phase were investigated and the relative population distributions of the conformations were obtained using the Boltzmann distribution. Moreover, the experimental FT-IR spectrum of Guanazole were recorded. In addition, vibrational frequencies and its intensities were calculated for each environment by using of optimized structures and they compared with the experimental data. Density Functional Theory and 6311++G (d,p) basis set were used in the theoretical calculations. Based on the solid phase IR spectrum of pure Guanazole, it was seen that Guanazole is dimeric structure in solid phase. For this reason, the dimer structure of Guanazole has been investigated in detail.