Abstract
Based on the ab initio molecular orbital theory at the HF/6-31G(d) level, the effect of hydration on the reduced partition function ratio (RPFR) of the monoborate anion (B(OH)-4) is evaluated in order to better understand boron isotope fractionation observed in aqueous systems. Aquoborate anions up to decaaquoborate anion, B(OH)-4 (H2O)10, were considered and their geometry optimization and RPFR calculations were carried out. It was induced that hydration decreased the ln (RPFR) value of B(OH)-4 by ca. 1.2%.
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