화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.111, No.50, 13278-13282, 2007
Some comments on valence bond representations for the radical exchange reaction X-circle+R : Y -> X : R+Y-circle
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-center dot + F:H -> H:F + H-center dot and F-center dot + H:F -> F:H + F-center dot are compared to a previously published formulation of the generalized radical exchange reaction X-center dot + R:Y -> X:R + Y-center dot. 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.