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A comparison of semiempirical and ab initio transition states for HF elimination in unimolecular decompositions
Author(s) -
Mulholland Adrian J.,
Richards W. Graham
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560510306
Subject(s) - mndo , transition state , chemistry , ab initio , computational chemistry , halide , methylene , molecule , ab initio quantum chemistry methods , gaussian orbital , organic chemistry , catalysis
The transition states for unimolecular HF elimination from a series of methylene halides and vinyl halides have been located and properly characterized at the AM 1, MNDO , PM 3, RHF /6‐311 G ( d , p ), and MP 2/6‐311 G ( 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 AM 1 and PM 3 activation energies appear to be relatively more accurate. © 1994 John Wiley & Sons, Inc.