Theoretical studies on tautomerism of tetrazole derivatives by polarisable continuum method (PCM)

Computational calculations at B3LYP/6-31++G(d,p) level were employed in the study of the predominant tautomeric forms of 1-H and 2-H tetrazole derivatives (5-NO2, 5-CF3, 5-F, 5-H, 5-NH2, 5-OH, 5-CH3) in the gas phase and solution using PCM model. For electron withdrawing derivatives in the gas phase and solution 2-H forms are more stable and dominant form. For electron releasing groups in the gas phase and solution with low dielectric constants the 2-H form is more stable but in solvents with high dielectric constants 1-H isomer is dominant form. In addition variation of dipole moments and charges on atoms in the solvents are studied.