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

Silva, Bruna Fideles da Costa; Oliveira, Leonardo Bruno Assis; Oliveira, Guilherme Colherinhas de

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

Data

2016

Autores

Silva, Bruna Fideles da Costa

Oliveira, Leonardo Bruno Assis

Oliveira, Guilherme Colherinhas de

Resumo

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 (13O) values are in general small. More appreciable solvent effects can be seen on the (17O) and J(C O)

Citação

FIDELES, Bruna; OLIVEIRA, Leonardo B. A.; COLHERINHAS, Guilherme. GIAO-DFT isotropic magnetic shielding constants and spin-spin coupling of tartaric acid in water solution. Chemical Physics Letters, Amsterdam, v. 644, p. 205-211, 2016. DOI: 10.1016/j.cplett.2015.12.003. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261415009331. Acesso em: 15 set. 2023.