An ab initio study of dimethyl sulfoxide and its adducts with H2O, HCl and OH-
UNSPECIFIED. (1997) An ab initio study of dimethyl sulfoxide and its adducts with H2O, HCl and OH-. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 391 (1-2). pp. 111-116. ISSN 0166-1280Full text not available from this repository.
Optimized geometries for dimethyl sulfoxide (DMSO) and its adducts with H2O, HCl and OH- have been obtained by ab initio HF/6-31G** calculations. HF/6-31 + G** calculations for the anion [CH3SOCH2](-) (DSN) have 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.
|Item Type:||Journal Article|
|Subjects:||Q Science > QD Chemistry|
|Journal or Publication Title:||THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE|
|Publisher:||ELSEVIER SCIENCE BV|
|Date:||28 February 1997|
|Number of Pages:||6|
|Page Range:||pp. 111-116|
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