Theoretical study of solvation effects on NMR shielding constants

Abstract

Nuclear Magnetic Resonance(NMR) is measured in the gas phase, solid phase and liquid phase. It is known that NMR shielding constants are influenced bythe surrounding environment. We can predict the NMR shielding constantsin the gas phase, while we cannot predict the NMR shielding constantsonly by using high level calculationin liquid phase. Here we obtainthe solutionstructureusing QM/MM method. We show that structural changes of solute moleculesby surrounding solventsshow marginal effect on NMR shielding constants and taking the solvent into account has an impact on NMR shielding constants.