Abstract
The ability of cyclic boron acid esters to form associates both with donors and acceptors of an electron pair makes these compounds suitable subjects for computer modelling of the mechanism of interaction of boron-containing substrates with various solvents, in particular with oxygen-containing bases [1-4]. Using the RHF/6-31+G(d) method within the terms of the HyperChem program suite [5] we have, for the first time, studied the stereochemical features of the complex of 2,5-dimethyl-1,3,2-dioxaborinane with the hydroxyl anion. The potential energy surface of the starting boron ester contains minima, viz. the equatorial and axial sofa conformers (Ce and Ca) and the 2,5-twist form (2,5-T) transition state [6].
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