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- W2079136676 abstract "A new molecular mechanics (MM3) force field has been developed based on various experimental data as well as ab initio calculations. Computer-generated 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, and 2,2-dimethylpropionyl halides. The rms deviations were 0.005 Å and 1.06° for bond lengths and bond angles, respectively. MM3 was in good overall agreement with the available structural, conformational, and thermodynamic data. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1370–1386, 1998" @default.
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- W2079136676 date "1998-09-01" @default.
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- W2079136676 title "Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis" @default.
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- W2079136676 doi "https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1370::aid-jcc5>3.0.co;2-f" @default.
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