Abstract

The structure and conformational behavior of 1: 1 molecular assotsiates of 2-methyl-1,3,2-oxazaand 2-methyl-1,3,2-oxathiaborinanes with water were studied ab initio in terms of HF/6-31G(d) and PBE/3z quantum-chemical approximations. The most stable complexes are formed via hydrogen bonding with the heteroatoms (oxygen and nitrogen or sulfur). Their conformational behavior implies equilibrium between sofa and half-chair conformers, and intermolecular hydrogen bond is retained in the course of ring interconversion. No associate with a dative O→B bond is formed.

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