Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution

Abstract

The tautomeric equilibrium of 2-azido-1, 3,4-thiadiazole and [1,3,4]thiadiazolo[3,2-e]tetrazole derivatives (5-H, 5-F, 5-Cl, 5-CH 3 , 5-CH 2 CH 3 , 5-NO 2 , 5-CN) has been investigated using HF, B3LYP and MP2 level of calculation with the 6-311G (d,p) in the gas phase and solution with full geometry optimization. The calculation results demonstrate 2-azido-1, 3, 4thiadiazole derivatives are more stable. In addition variation of dipole moments, charges on atoms, HOMO, LUMO and the interfrontier molecular orbital energy gap are studied.