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Molecular mechanics (MM3) parameterization of hydroxylamine and methyl derivatives

✍ Scribed by Guyan Liang; J. Phillip Bowen; James A. Bentley

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 578 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540150808

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✦ Synopsis

Based on results of electron diffraction, gas phase infrared spectroscopy (IR), and MP2/6-31+ G" ab initio calculations, a set of molecular mechanics (MM3) parameters was developed for molecules containing the N(sp3)-O(sp3) moiety. Using this set of parameters, MM3 is able to reproduce structures (bond lengths and bond angles) and vibrational spectra satisfactorily.

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