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2018 | OriginalPaper | Buchkapitel

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

verfasst von : Cory C. Pye

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

Verlag: Springer International Publishing

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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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Vorheriges Kapitel A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules
Nächstes Kapitel Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Molecular Pairs
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Metadaten
Titel
An Ab Initio Study of Boric Acid, Borate, and their Interconversion
verfasst von
Cory C. Pye
Copyright-Jahr
2018
Buch
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics

Print ISBN: 978-3-319-74581-7

Electronic ISBN: 978-3-319-74582-4

Copyright-Jahr: 2018

DOI
https://doi.org/10.1007/978-3-319-74582-4_8