Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules

Michelle L. Coote, Andreas A. Zavitsas

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Many free radical reactions are used currently for syntheses not easily accomplished by other methods. Hence, there is an increasing need for information about bond dissociation energies and enthalpies of formation of the molecules and radicals than is currently available for the more complex species involved in such reactions. We provide 98 standard enthalpies of formation that are not available in the extensive NIST database (number 69), 127 bond dissociation energies not experimentally available, and many previously unknown or uncertain enthalpies of formation of radicals, all at 298 K. A method is presented that allows one to obtain good predictions of the thermodynamic properties of new species using the inherent radical stabilities of their components. The information should be useful for designing and rationalizing synthetic radical reactions.

Original languageEnglish
Pages (from-to)7749-7756
Number of pages8
JournalTetrahedron
Volume72
Issue number48
DOIs
Publication statusPublished - 1 Dec 2016
Externally publishedYes

Keywords

  • Bond dissociation energies
  • Enthalpies of formation
  • Inherent radical stabilities
  • Radical electronegativities

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