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

TL;DR

This study uses Monte Carlo and quantum mechanics with GIAO-B3LYP to analyze isotropic magnetic shielding and spin-spin coupling in tartaric acid, highlighting solvent effects and solute polarization.

Contribution

It introduces a combined Monte Carlo and GIAO-B3LYP approach to quantify solvent and polarization effects on magnetic properties of tartaric acid.

Findings

Significant increase in dipole moment in water solution (61-221%).

Small solvent effects on 13C shielding constants.

Notable solvent effects on 17O shielding and J(C-O) coupling.

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 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).