  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 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 {\sigma}(13C) [J(C-C)]
values are in general small. More appreciable solvent effects can be seen on
the {\sigma}(17O) and J(C-O).

Atomic and Molecular Clusters;Atomic Physics;Chemical Physics