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Deconvoluting the Reaction Path from B10H14 Plus BH4 − to B12H12 2−. Can Theory Make a Contribution?

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Book cover Boron

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 20))

Abstract

Reactions of boron hydrides can involve many competing pathways and intermediates. One example is the reaction of the borohydride anion BH4 − with decaborane(14) B10H14 to form the dodecaborohydride dianion (B12H12 2−). Presumably, the reaction involves the addition of two BH4 − anions and the elimination of five hydrogen molecules. Gas phase optimizations at the B3LYP/6-31G(d) level followed by implicit solvation modeling with CPCM (Conductor-like polarized model) are used to provide insights into the reaction mechanism.

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Acknowledgments

The Alabama Supercomputer Center is acknowledged for a generous allocation of computer time.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, Auburn University, Auburn, AL, 36949, USA

    Michael L. McKee

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  1. Michael L. McKee
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Correspondence to Michael L. McKee .

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Editors and Affiliations

  1. Institute of Inorganic Chemistry of the Academy of Sciences of the Czech Republic, v.v.i., Husinec - Řež, Czech Republic

    Drahomír Hnyk

  2. Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama, USA

    Michael McKee

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McKee, M.L. (2015). Deconvoluting the Reaction Path from B10H14 Plus BH4 − to B12H12 2−. Can Theory Make a Contribution?. In: Hnyk, D., McKee, M. (eds) Boron. Challenges and Advances in Computational Chemistry and Physics, vol 20. Springer, Cham. https://doi.org/10.1007/978-3-319-22282-0_5

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