TY - JOUR
T1 - Some comments on valence bond representations for the radical exchange reaction X· + R:Y → X:R + Y·
AU - Harcourt, Richard D.
AU - Schaefer, Karin
AU - Coote, Michelle L.
PY - 2007/12/20
Y1 - 2007/12/20
N2 - Qualitative valence bond formulations by Hiberty and co-workers (Hiberty, P. C.; Megret, C.; Song, L.; Wu, W.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 2836) of mechanisms for the radical exchange reactions H· + F:H → H:F + H· and F· + H:F → F:H + F· are compared to a previously published formulation of the generalized radical exchange reaction X· + R:Y → X:R + Y·. The former formulation uses covalent-ionic VB complexes, and the latter formulation, which is more general, involves the formation of reactant-like and product-like complexes at intermediate stages along the reaction coordinate.
AB - Qualitative valence bond formulations by Hiberty and co-workers (Hiberty, P. C.; Megret, C.; Song, L.; Wu, W.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 2836) of mechanisms for the radical exchange reactions H· + F:H → H:F + H· and F· + H:F → F:H + F· are compared to a previously published formulation of the generalized radical exchange reaction X· + R:Y → X:R + Y·. The former formulation uses covalent-ionic VB complexes, and the latter formulation, which is more general, involves the formation of reactant-like and product-like complexes at intermediate stages along the reaction coordinate.
UR - http://www.scopus.com/inward/record.url?scp=38149115254&partnerID=8YFLogxK
U2 - 10.1021/jp076864p
DO - 10.1021/jp076864p
M3 - Article
SN - 1089-5639
VL - 111
SP - 13278
EP - 13282
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 50
ER -