Solvent effects on N-15 NMR shielding of 1,2,4,5-tetrazine and isomeric tetrazoles: Continuous set gauge transformation calculation using the polarizable continuum model

Solvent-induced effects on nitrogen NMR shielding of 1,2,4,5-tetrazine and two isomeric tetrazoles are calculated using density functional theory comb ined with the polarizable continuum model and using the continuous set gaug e transformation. Direct and indirect solvent effects on shielding are also calculated. It has been shown that the observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than on the change of molecular geometry induced by the solve nt.