Authors
Citation
Nl. Allinger et al., MM3 CALCULATIONS ON SULFOXIDES, Journal of physical organic chemistry, 9(3), 1996, pp. 159-167
Citations number
38
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
ISSN journal
08943230
Volume
9
Issue
3
Year of publication
1996
Pages
159 - 167
Database
ISI
SICI code
0894-3230(1996)9:3<159:MCOS>2.0.ZU;2-R
Abstract
The structures of several sulfoxides, including dimethyl sulfoxide and
pentamethylene sulfoxide, were fitted with the MM3 force field to exi
sting experimental data from electron diffraction and microwave spectr
oscopy. The vibrational spectra were also fitted for dimethyl sulfoxid
e. The torsional parameters could not be determined from existing expe
rimental data, so the torsional profile for methyl ethyl sulfoxide was
fitted to ab initio values.