CONCERTED AND STEPWISE MECHANISMS IN CYCLOADDITION REACTIONS - POTENTIAL SURFACES AND ISOTOPE EFFECTS

Authors
HOUK KN LI Y STORER J RAIMONDI L BENO B
Citation
Kn. Houk et al., CONCERTED AND STEPWISE MECHANISMS IN CYCLOADDITION REACTIONS - POTENTIAL SURFACES AND ISOTOPE EFFECTS, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1599-1604
Citations number
28
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
90
Issue
12
Year of publication
1994
Pages
1599 - 1604
Database
ISI
SICI code
0956-5000(1994)90:12<1599:CASMIC>2.0.ZU;2-E
Abstract
CASSCF/6-31G calculations have been performed on concerted and stepwi se Diels-Alder reactions of butadiene with ethene, the dimerization of butadiene, and the dimerization of cyclobutadiene. The relative energ ies of concerted and stepwise mechanisms are compared, and the factors influencing these 'energies of concert' are discussed. The comparison of calculated isotope effects to experimental data provides support f or theoretical results.