NONEMPIRICAL STUDY OF 2-METHYL-1,3,2-DIOXABORINANE–METHANOL COMPLEXES

Authors

  • В. В. Кузнецов Institute of Molecular and Crystal Physics, Ufa Science Center of the Russian Academy of Sciences, Ufa 450075
  • О. Ю. Валиахметова Ufa State Petroleum Technological Institute, Ufa 450062
  • С. А. Бочкор Ufa State Petroleum Technological Institute, Ufa 450062

DOI:

https://doi.org/10.1007/6623

Keywords:

1, 3, 2-dioxaborinane, conformer, methanol, molecular complex, quantum chemistry, coordination bond, hydrogen bond, potential energy surface

Abstract

Computer modeling with the RHF/STO-3G, 3-21G, and 6-31G(d) nonempirical quantum-chemical approximations was used to study the properties of 1:1 molecular complexes of 2-methyl-1,3,2-dioxa-borinane and methanol. Complexes are formed both with an O→B donor-acceptor bond and an OH···O intermolecular hydrogen bond. The relative stability and conformational behavior of these complexes are a function not only of the orientation of the molecules in this complex but also the assumptions of the calculation method used.

How to Cite
Kuznetsov, V. V.; Valiakhmetova, O. Yu.; Bochkor, S. A.  Chem. Heterocycl. Compd. 2009, 45, 1004. [Khim. Geterotsikl. Soedin. 2009, 1260.]

For this article in the English edition see DOI 10.1007/s10593-009-0378-4

 

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Published

2022-02-21

Issue

No. 8 (2009)

Section

Original Papers