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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry