GIAO-DFT isotropic magnetic shielding constants and spin-spin coupling of tartaric acid in water solution

Abstract

We investigate the nuclear isotropic shielding constants and spin–spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and in water solutions by Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP approach. Solute polarization effects are included iteratively and play an important role in the quantitative determination of shielding constants. Our MP2/aug-cc-pVTZ results show substantial increases of the dipole moment in solution as compared with the gas phase results (61–221%). The solvent effects on the (13O) values are in general small. More appreciable solvent effects can be seen on the (17O) and J(C O)