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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Affiliation: | (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. __________ 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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