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Digitale Medien

MM3 calculations on sulfoxides (1996)

Allinger, Norman L. ; Fan, Yi ; Varnali, Tereza

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 9 (1996), S. 159-167

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Details

ISSN: 0894-3230

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: The structures of several sulfoxides, including dimethyl sulfoxide and pentamethylene sulfoxide, were fitted with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra were also fitted for dimethyl sulfoxide. The torsional parameters could not be determined from existing experimental data, so the torsional profile for methyl ethyl sulfoxide was fitted to ab initio values.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

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