ISSN:
0192-8651
Keywords:
acyl halides
;
MM3
;
ab initio calculations
;
conformational analysis
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
