ISSN:
0894-3230
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
Monochloroalkanes were studied using molecular mechanics and parameters were developed and incorporated into MM3. The new force field reproduces well molecular structures, conformational energy differences and vibrational frequencies. The compounds studied were methyl, ethyl, n-propyl, isopropyl, n-butyl, isobutyl, sec-butyl, tert-butyl, neopentyl, cyclopentyl and cyclohexyl chloride, 4-tert-butyl-1-chlorocyclohexane and 1-chloroadamantane. The overall rms error for the averaged C - C and C - Cl bond lengths for the above set of compounds excluding sec-butyl chloride, neopentyl chloride and 1-chloroadamantane is 0·0047 Å, and the rms error for the vibrational frequencies is 377thinsp;cm-1. The moments of inertia (rg) are approximately 1% greater than the microwave values (ra0). Thermodynamic quantities are also compared with those observed using various experimental methods. © 1997 John Wiley & Sons, Ltd.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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