Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors

J. Hioe, Amir Karton, J.M.L. Martin, H. Zipse

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)

Abstract

Radical stabilization energies (RSE)s have been calculated for a variety of boryl radicals complexed to Lewis bases at the G3(MP2)-RAD level of theory. These are referenced to the B==H bond dissociation energy (BDE) in BH3 determined at W4.3 level. High RSE values (and thus low BDE(B==H) values) have been found for borane complexes of a variety of five- and six-membered ring heterocycles. Variations of RSE values have been correlated with the strength of Lewis acid–Lewis base complex formation at the boryl radical stage. The analysis of charge- and spin-density distributions shows that spin delocalization in the boryl radical complexes constitutes one of the mechanisms of radical stabilization.
Original languageEnglish
Pages (from-to)6861 – 6865
JournalCHEMISTRY-A EUROPEAN JOURNAL
Volume16
Issue number23
Early online date6 May 2010
DOIs
Publication statusPublished - 18 Jun 2010

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