COMPUTER MODELLING OF THE CONFORMATIONAL EQUILIBRIUM OF 2- AND 2,5,5-SUBSTITUTED 1,3,2-DIOXABORINANES

Authors

  • В. В. Кузнецов Ufa State Petroleum Technological University, Ufa 450062
  • О. Ю. Валиахметова Ufa State Petroleum Technological University, Ufa 450062
  • С. А. Бочкор Ufa State Petroleum Technological University, Ufa 450062

DOI:

https://doi.org/10.1007/7320

Keywords:

1, 3, 2-dioxaborinanes, cyclic borates, conformers, conformational equilibrium, potential energy surface, empirical, semiempirical, and nonempirical quantum-chemical calculations

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.

How to Cite
Kuznetsov, V. V.; Valiakhmetova, O. Yu.; Bochkor, S. A.  Chem. Heterocycl. Compd. 2007, 43, 1577. [Khim. Geterotsikl. Soedin. 2007, 1860.]

For this article in the English edition see DOI 10.1007/s10593-007-0243-2

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Published

2023-01-17

Issue

No. 12 (2007)

Section

Original Papers