Variable Trends in R-X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu)

Michelle L. Coote, Addy Pross, Leo Radom

Research output: Contribution to journalArticlepeer-review

78 Citations (Scopus)


(Equation presented) High level ab initio molecular orbital calculations confirm experimental indications that the effect of alkyl substituents (R = Me, Et, i-Pr, t-Bu) on R-X bond dissociation energies varies considerably according to the nature of X. A simple qualitative explanation In terms of valence-bond theory is presented, highlighting the increasing importance of the stabilization of R-X by the ionic R+X- configuration for electronegative X substituents (such as F, OH, and OCH3).

Original languageEnglish
Pages (from-to)4689-4692
Number of pages4
JournalOrganic Letters
Issue number24
Publication statusPublished - 1 Nov 2003
Externally publishedYes


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