Abstract
Investigations of solvent-induced nitrogen shielding variations for three covalent isocyanates show that the small changes observed are governed mainly by solvent polarity effects. A less significant contribution arises from solvent to solute hydrogen bonding, since the two contributions are of opposite signs, the overall range of solvent induced changes in the nitrogen shieldings of covalent isocyanates is relatively small compared with those of CN moieties contained in imino-type structures or heteroaromatic rings. Solvaton model nitrogen shielding calculations support the observed signs of the solvent polarity effects exhibited by the nitrogen shieldings of these groups of molecules. Analysis of the observed nitrogen shielding variations with respect to a change of solvent shows that oxygen, rather than nitrogen, is the preferred site for solvent-to-solute hydrogen bonding in the covalent isocyanates.
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