An ab initio study of reactions in the H3BO3/B2O3/H2O system

作者：Slutskii V G^*; Severin E S; Polenov L A

来源：Russian Journal of Physical Chemistry B, 2007, 1(6): 549-552.

DOI：10.1134/S1990793107060061

The H3BO3 reversible arrow HBO2 + H2O, HBO2 + HBO2 reversible arrow (HBO2 center dot HBO2) complex, and (HBO2 center dot HBO2) reversible arrow B2O3 + H2O reactions of forward and reverse conversion of H3BO3 into B2O3 and the (HBO2 center dot HBO2) reversible arrow (HBO2)(2) reactions of forward and reverse transformation of the complex into a fairly stable dimer (HBO2)(2) were studied ab initio at the MP2/6-31+G/6-31+G* level. The transition state method and calculated equilibrium constants were used to determine forward and reverse reaction constants.

• 出版日期2007-12