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Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis
Author(s) -
Shim JoongYoun,
Bowen J. Phillip
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199809)19:12<1370::aid-jcc5>3.0.co;2-f
Subject(s) - halide , chemistry , molecular mechanics , ab initio , computational chemistry , bond length , molecular geometry , thermodynamics , molecule , crystallography , molecular dynamics , organic chemistry , physics
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