Ab Initio Calculation of Isotopic Fractionation in B(OH)3(aq) and BOH4?(aq).

February 28, 2007

Journal Article

Ab Initio Calculation of Isotopic Fractionation in B(OH)3(aq) and BOH4?(aq).

Abstract

Computational methods are becoming increasingly central to understanding the fractionation of stable isotopes in geochemical systems. A prominent application is the fractionation of 11B and 10B between boric acid B(OH)3 and borate ion B(OH)4? in seawater. Boron isotopes are key indicators of the pH and CO2 content of oceans in the geologic past.

Revised: November 23, 2010 | Published: February 28, 2007

Citation

Rustad J.R., and E.J. Bylaska. 2007. Ab Initio Calculation of Isotopic Fractionation in B(OH)3(aq) and BOH4?(aq). Journal of the American Chemical Society 129, no. 8:2222-2223. PNNL-SA-58285. doi:10.1021/ja0683335