화학공학소재연구정보센터
Chemical Physics Letters, Vol.644, 205-211, 2016
GIAO-DFT isotropic magnetic shielding constants and spin-spin coupling of tartaric acid in water solution
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 sigma(O-13) values are in general small. More appreciable solvent effects can be seen on the sigma(O-17) and J(C-O). (C) 2015 Elsevier B.V. All rights reserved.