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

Michelle L. Coote*, Addy Pross, Leo Radom

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    78 Citations (Scopus)

    Abstract

    (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
    Volume5
    Issue number24
    DOIs
    Publication statusPublished - 27 Nov 2003

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