✦ LIBER ✦

A molecular mechanics study of alkyl peroxides

✍ Scribed by Kuohsiang Chen; Norman L. Allinger

Publisher: John Wiley and Sons
Year: 1993
Tongue: English
Weight: 924 KB
Volume: 14
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540140702

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✦ Synopsis

Abstract

Studies have been carried out on alkyl peroxides with MM3 that have led to a parameter set that allows the calculation of geometries, energies, vibrational frequencies, and heats of formation for alkyl hydroperoxides (ROOH) and dialkyl peroxides (R~1~OOR~2~). The results obtained are in agreement with the available experimental and theoretical data. A similar, although less good, parameter set has been developed for MM2. © 1993 John Wiley & Sons, Inc.

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