Sulfur aromatic interactions: A computational study of the dimethyl sulfide benzene complex

by Pranata, J.

To investigate sulfur-aromatic interactions, intermolecular interaction energies between dimethyl sulfide and benzene were computed using ab initio molecular orbital calculations. Inclusion of electron correlation at the MP2 level predicted significantly more stable complexes compared to Hartree-Fock calculations, whereas density functional theory with the B3LYP functional shows no improvement over Hartree-Fock calculations. The molecular mechanics force fields AMBER95 and OPLS-AA were successful in reproducing the MP2 results.

Journal
Bioorganic Chemistry
Volume
25
Issue
4
Year
1997
Start Page
213-219
URL
https://dx.doi.org/10.1006/bioo.1997.1064
ISBN/ISSN
1090-2120; 0045-2068
DOI
10.1006/bioo.1997.1064