A detailed study of CHB bridge bonding in the simplest carborane: H2C(H2)BH2+

Lisa E. McDonald, Gregory I. Gellene

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


The structure, energetics, and bonding of the simplest carborane, H2C(H2)BH2+, is determined by high level ab initio calculations. The molecule is bound by 35.5 kcal mol-1 with respect to the lowest energy dissociation products, CH4 + BH2+, which are produced without a dissociation barrier (i.e. no reverse activation energy) along the minimum energy pathway. A detailed analysis of the occupied valence orbitals shows that the bonding arises from three-centre-two-electron bonding through an unusual carbon-hydrogen-boron (CHB) bridge bond explaining the strong binding energy and the absence of a dissociation barrier. The possibility that CHB bridge bonds may play a role in CH sigma bond activation is discussed. Harmonic vibrational frequencies, infrared absorption intensities, and frequency shifts occurring for 10B, 13C, and D isotopic substitution are reported.

Original languageEnglish
Pages (from-to)377-382
Number of pages6
JournalMolecular Physics
Issue number5
StatePublished - Mar 10 2001


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