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

Highlights: We check the solution polarization effects on the spectroscopic magnetic properties. We observe the influence of the explicit waters on the magnetic shielding constants. An analysis of the solute-solvent structure was studied using classic MC simulations. 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 Ͽ(¹³O) values are in general small. More appreciable solvent effects can be seen on the Ͽ(¹⁷O) and J(CO).