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
Mn. Manalo et al., 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, J PHYS CH A, 104(42), 2000, pp. 9600-9604
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.