Conformational analysis of 2-methyl-1,3,2-oxaza- and 2-methyl-1,3,2-oxathiaborinane associates with water molecule |
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| Authors: | Kuznetsov V V |
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| Institution: | (1) Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 12843 Prague 2, Czech Republic;(2) The Jaroslav Heyrovsky Institute of Physical Chemistry, Czech Academy of Sciences, Dolejškova 5, Prague 8, Czech Republic |
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| 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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