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

Authors
  • Fideles, Bruna
  • Oliveira, Leonardo B. A.
  • Colherinhas, Guilherme
Type
Preprint
Publication Date
Aug 13, 2015
Submission Date
Aug 13, 2015
Identifiers
DOI: 10.1016/j.cplett.2015.12.003
Source
arXiv
License
Yellow
External links

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).

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