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.
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 / Manalo, Mn; DE DIOS, Ac; Cammi, Roberto. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 104:(2000), pp. 9600-9604. [10.1021/jp001525g]
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
CAMMI, Roberto
2000-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
