An FT-IR and DFT Study of Solvent Effects on Molecular Parameters and Vibrational Frequencies of 3,5-diamino-1,2,4-triazole

Bu çalışmada, 3,5-diamino-1,2,4-triazole (Guanazole) anti tümör ajanın yapısal ve spektroskopik özellikleri üzerine çözücü etkileri araştırıldı. Çözücü ortamlar içerisinde optimize edilmiş moleküler yapılar elde edildi. Guanazole'nin konformasyonel yapıları gaz fazda incelendi ve nispi nüfus analizleri Boltzmann dağılımı kullanılarak elde edildi. Ayrıca, Guanazole'nin deneysel FT-IR spektrumu kaydedildi. Ek olarak titreşim frekansları ve şiddetler optimize yapılar kullanılarak her bir çözücü ortam için hesaplandı ve deneysel veriler ile kıyaslandı. Hesaplamamalarda Yoğunluk Fonksiyoneli Teorisi ve 6311++G(d, p) temel seti kullanıldı. Saf Guanazole'nin deneysel IR spektrumundan yola çıkılarak, Guanazole'nin katı fazda dimer yapıda olduğu belirlendi. Bu yüzden dimer yapı için detaylı incelemeler yapıldı

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

In this paper, solvent environments effects on structural and spectroscopic properties of 3,5-diamino1,2,4-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

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