Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The transition states for unimolecular HF elimination from a series of methylene halides and vinyl halides have been located and properly characterized at the AM1, MNDO, PM3, RHF/6-311G (d, p), and MP2/6-311G (d, p) levels. Whereas the semiempirical MO methods deal well with the structures of the stable molecules, the structural differences between the ab initio and semiempirical transition states are considerably larger. The AM1 and PM3 activation energies appear to be relatively more accurate. © 1994 John Wiley & Sons, Inc.
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