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Intensities of infrared bands in molecular mechanics (MM3)

✍ Scribed by Jenn-Huei Lii; Norman L. Allinger

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 425 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130914

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✦ Synopsis

Abstract

The MM3 molecular mechanics program calculates a fair representation of vibrational frequencies for molecules. To make this information more useful, a qualitative intensity calculation has been added, as is described herein. Because each bond in the molecule is assigned a dipole moment, and the vibrational amplitudes are known from the frequency calculation, the change in dipole moment corresponding to each normal mode is readily calculated. In some cases a charge flux has to be added empirically for bond stretchings. This relatively simple calculation has been applied to a number of different functional groups, and gives band intensities adequate for dividing the bands into very strong, strong, medium, weak, or very weak (forbidden) categories. © 1992 by John Wiley & Sons, Inc.

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