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A simple empirical method for the estimation of activation energies in radical molecule metathesis reactions
Author(s) -
Alfassi Ze'ev B.,
Benson Sidney W.
Publication year - 1973
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550050514
Subject(s) - chemistry , molecule , atom (system on chip) , activation energy , computational chemistry , simple (philosophy) , thermodynamics , organic chemistry , philosophy , physics , epistemology , computer science , embedded system
Several new empirical methods are presented for the prediction of activation energies E of the metathetical transfer reaction of single bonded atoms in radical‐molecule reactions of the type A· + BC → AB + C· The methods assign additive contributions to E for the endgroups A· and C·, neglecting the effect of the transferred atom B. Most of the predicted values agree to within l kcal mol −1 with the experimental activation energies (average error = 0.82 and standard deviation = 1.02 kcal mol −1 ). This is comparable to the best of the more complex schemes available for such estimation.