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- W2011979146 abstract "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 kcalmol−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." @default.
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- W2011979146 date "2001-03-10" @default.
- W2011979146 modified "2023-10-18" @default.
- W2011979146 title "A detailed study of CHB bridge bonding in the simplest carborane: H2C(H2)BH2 +" @default.
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- W2011979146 doi "https://doi.org/10.1080/00268970010013986" @default.
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