Different models for the calculation of solvent effects on O17 nuclear magnetic shielding

Abstract

The challenging task of reproducing solvent effects on computed nuclear shieldings requires a careful analysis of different solvation models: We have compared the performances of continuum, cluster, and molecular dynamics approaches for sp3 and sp2 O17 in aqueous solution. The various solvation models have to be combined to reproduce the experimental results satisfactorily; a different behavior is found for the two hybridization states of the oxygen atom. The proposed procedure allows the accurate calculation of solvent effects on the nuclear shielding, and the separation of the main effects contributing to this quantity.