AN AB-INITIO STUDY OF DIMETHYL-SULFOXIDE AND ITS ADDUCTS WITH H2O, HCL AND OH-

Authors
JITARIU LC WILSON C HIRST DM
Citation
Lc. Jitariu et al., AN AB-INITIO STUDY OF DIMETHYL-SULFOXIDE AND ITS ADDUCTS WITH H2O, HCL AND OH-, Journal of molecular structure. Theochem, 391(1-2), 1997, pp. 111-116
Citations number
20
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
391
Issue
1-2
Year of publication
1997
Pages
111 - 116
Database
ISI
SICI code
0166-1280(1997)391:1-2<111:AASODA>2.0.ZU;2-L
Abstract
Optimized geometries for dimethyl sulfoxide (DMSO) and its adducts wit h H2O, HCl and OH- have been obtained by ab initio HF/6-31G* calculat ions. HF/6-31 + G* calculations for the anion [CH3SOCH2](-) (DSN) hav e also been carried out. Vibrational frequencies have been calculated at the equilibrium geometries for DMSO, DMSO ... H2O, DMSO ... HCl and DSN and compared with experimental data. Solvation effects have been taken into account by self-consistent reaction field calculations.