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An Ab Initio Study of Boric Acid, Borate, and their Interconversion

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Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 31))

Abstract

The chemistry of boric acid and monomeric borates is reviewed. Following a discussion of the crystal structures and nuclear magnetic resonance studies, ab initio results are presented of molecular ortho- and metaboric acid, (tetrahydroxo)borate, and the hydrates of orthoboric acid and borate. The structures and vibrational frequencies are compared with experiment. Attempts to study their interconversion lead us to a discussion of oxodihydroxoborate (the conjugate base of boric acid), and of the hydroxide-boric acid complex. It is hypothesized that the conversion of boric acid into borate proceeds via the oxodihydroxoborate intermediate. Finally, the calculated structures of hydroxodioxo- and trioxoborate are compared with experiment.

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Acknowledgements

The author acknowledges the Atlantic Computational Excellence Network (ACEnet) for computational support.

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Authors and Affiliations

  1. Department of Chemistry, Saint Mary’s University, Halifax, NS, B3H 3C3, Canada

    Cory C. Pye

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  1. Cory C. Pye
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Correspondence to Cory C. Pye .

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Editors and Affiliations

  1. University of British Columbia, Vancouver, Canada

    Yan A. Wang

  2. University of British Columbia, Vancouver, Canada

    Mark Thachuk

  3. University of British Columbia, Vancouver, Canada

    Roman Krems

  4. Laboratoire de Chimie Physique, CNRS & UPMC, Paris, France

    Jean Maruani

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Pye, C.C. (2018). An Ab Initio Study of Boric Acid, Borate, and their Interconversion. In: Wang, Y., Thachuk, M., Krems, R., Maruani, J. (eds) Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 31. Springer, Cham. https://doi.org/10.1007/978-3-319-74582-4_8

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