Solvent Effects on ¹⁵N NMR Shielding of 1,2,4,5-Tetrazine and Isomeric Tetrazoles:  Continuous Set Gauge Transformation Calculation Using the Polarizable Continuum Model

Abstract

Solvent-induced effects on nitrogen NMR shielding of 1,2,4,5-tetrazine and two isomeric tetrazoles are calculated using density functional theory combined with the polarizable continuum model and using the continuous set gauge 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 solvent.