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Molecular mechanics (MM3) parameterization for oxocarbenium ions

✍ Scribed by Liang, Guyan; Sorensen, Jennifer B.; Whitmire, David; Bowen, J. Phillip

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 226 KB
Volume: 21
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(20000415)21:5<329::aid-jcc1>3.0.co;2-0

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✦ Synopsis

The physical properties of a diverse group of 12 oxocarbenium ions have been studied with ab initio calculations at the MP2/6-31+G * level of theory. Based on theoretically derived properties such as molecular equilibrium geometry, dipole moment, and vibrational frequencies, a molecular mechanics (MM3) force field has been developed with the assistance of the programs TORSMART and MPMSR, components of our artificial parameter development and refinement method. The MM3 force field is now able to reproduce bond lengths, bond angles, moments of inertia, dipole moments, torsional energy profiles, and vibrational frequencies of oxocarbenium ions, which will allow further studies of glycoside hydrolysis and their rates of reaction.

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