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Molecular mechanics studies of acyl halides: II. Vibrational spectra

✍ Scribed by Shim, Joong-Youn; Bowen, J. Phillip

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 221 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199809)19:12<1387::aid-jcc6>3.0.co;2-e

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✦ Synopsis

A newly developed acyl halide molecular mechanics MM3 force field can accurately calculate molecular geometry, usually to within experimental error. The new force field can also calculate vibrational frequencies. The acyl halides studied were formyl halides, acetyl halides, propionyl halides, n-butyryl halides, 2-methylpropionyl halides, and 2,2-dimethylpropionyl halides. The rms deviation for vibrational frequencies was 28 cm y1 .

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