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Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis

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

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 244 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199809)19:12<1370::aid-jcc5>3.0.co;2-f

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✦ Synopsis

A new molecular mechanics MM3 force field has been developed based on various experimental data as well as ab initio calculations. Computergenerated molecular structures and energy values were compared with experimentally determined data. The acyl halides studied were formyl halides, acetyl halides, propionyl halides, n-butyryl halides, 2-methylpropionyl halides, ånd 2,2-dimethylpropionyl halides. The rms deviations were 0.005 A and 1.06Њ for bond lengths and bond angles, respectively. MM3 was in good overall agreement with the available structural,

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