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Molecular Mechanics (MM3) calculations on sulfides (1991)

Allinger, Norman L. ; Quinn, Maritza ; Rahman, Mita ; [et al.]

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 4 (1991), S. 647-658

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ISSN: 0894-3230

Keywords: Organic Chemistry ; Physical Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: The structures of eleven sulfide compounds including methanethiol, ethanethiol, dimethyl sulfide, ethyl methyl sulfide, di-tert-butyl sulfide, thiacyclopentane, thiacyclobutane, 5-thiabicyclo [2.1.1] hexane and 7-thiabicyclo [2.2.1] heptane have been calculated to agree with experimental data, along with the vibrational spectra of the first three of these. The heats of formation of 24 sulfides (including mercaptans) have also been calculated to agree with experimental data. In general, the force field for sulfides seems to be similar in accuracy with that for hydrocarbons.

Additional Material: 19 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/poc.610041102

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