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

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.