Çözücü etkileri guanazole titreşim spektroskopisi yoğunluk fonksiyoneli teorisi
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.
Density functional theory guanazole solvent effects vibrational spectroscopy
Birincil Dil | İngilizce |
---|---|
Konular | Metroloji,Uygulamalı ve Endüstriyel Fizik |
Bölüm | Fizik / Physics |
Yazarlar | |
Yayımlanma Tarihi | 31 Mart 2018 |
Gönderilme Tarihi | 28 Temmuz 2017 |
Kabul Tarihi | 30 Ekim 2017 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 8 Sayı: 1 |