Medium effects on nitrogen nuclear shielding in methyl nitrate and methyl isothiocyanate assessed by the solvaton model

Abstract

Abstract 14 N nuclear shielding data are reported for methyl nitrate and methyl isothiocyanate in a variety of solvents covering a wide range of polarizabilities and hydrogen bonding properties. The non‐specific solute‐solvent effects on the nitrogen shielding are accounted for by means of INDO/S‐SOS shielding calculations incorporating the solvaton model. Specific hydrogen bonding effects on the nitrogen shielding are estimated from a four‐parameter equation which reflects both solvent properties and the corresponding solute responses.