✦ LIBER ✦

Molecular mechanics calculations (MM3) on sulfones

✍ Scribed by Norman L. Allinger; Yi Fan

Publisher: John Wiley and Sons
Year: 1993
Tongue: English
Weight: 966 KB
Volume: 14
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540140605

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✦ Synopsis

Abstract

The structures of several sulfones, including dimethyl sulfone, methyl ethyl sulfone, methyl vinyl sulfone, and diphenyl sulfone, have been fit with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra have also been fit for six of these compounds. The torsional parameters for the aliphatic sulfones were fit to ab initio 6‐31G data. Heats of formation were also fit. © 1993 John Wiley & Sons, Inc.

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