Theoretical investigation on tautomerism and NBO analysis of 3-hydroxy-1,2,5-thiadiazole derivatives: solvent and substituent effects

[摘要] Thiadiazole compounds including 3-hydroxy-4-substituted-1,2,5-thiadiazole are known as non-nucleoside inhibitors of HIV-1. Density functional calculations at the B3LYP/6-311++G(d,p) level were employed to determine the stability, tautomerism, and substituent effects of 1,2,5-thiadiazole, a widely used skin-whitening, antibrowning, and antibacterial agent, and its derivatives (4-NO 2 , 4-CN, 4-F, 4-H, 4-Me, 4-NH 2 ), in the gas phase and solution using the polarizable continuum method model. Some selected IR frequencies, molecular parameters, charges on atoms, and dipole moment results were analyzed.

[学科分类] 内科医学

[关键词] DFT study;NBO analysis;solvent effect;tautomerism;1;2;5-thiadiazole