Computer modelling of the conformational equilibrium of 2-and 2,5,5-substituted 1,3,2-dioxaborinanes |
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Authors: | V V Kuznetsov O Yu Valiakhmetova S A Bochkor |
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Institution: | (1) Ufa State Petroleum Technological University, Ufa, 450062, Russia |
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Abstract: | Empirical, semiempirical, and nonempirical quantum-chemical methods were used to study the conformational equilibrium of 2,5,5-substituted
1,3,2-dioxaborinanes. The sofa invertomers were found to correspond to the local and global minima on the potential energy
surface. The position of the equilibrium between these forms is a function of the substituents at C(5) of the heterocycle.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1860–1865, December, 2007. |
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Keywords: | 1 3 2-dioxaborinanes cyclic borates conformers conformational equilibrium potential energy surface empirical semiempirical and nonempirical quantum-chemical calculations |
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