Abstract
Abstract 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-NO2, 4-CN, 4-F, 4-H, 4-Me, 4-NH2), 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.
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