CONFORMATIONAL ANALYSIS OF 2,4 DIALKYL 1,3,2 DIOXABORINANES

Authors

  • О. Ю. Валиахметова Уфимский государственный нефтяной технический университет, Уфа 450062
  • С. А. Бочкор Уфимский государственный нефтяной технический университет, Уфа 450062
  • В. В. Кузнецов Уфимский государственный нефтяной технический университет, Уфа 450062 Институт физики молекул и кристаллов Уфимского научного центра РАН, Уфа 450054

DOI:

https://doi.org/10.1007/6124

Keywords:

1, 3, 2 dioxaborinanes, conformer, quantum chemistry, coupling constants, conformational equilibrium, potential energy surface, conformational free energy, 1H NMR spectroscopy

Abstract

Computer modeling using the quantum-chemical empirical MM+ method and nonempirical RHF//6‑31G(d), MP2//6‑31G(d), and, in individual cases, RHF//3‑21G methods was employed to study the potential energy surface of 2,4‑dialkyl‑1,3,2‑dioxaborinanes. The optimal geometry and 1H NMR spectral data gave values for DG0 of the methyl and hexyl substituents at C‑4 of the heterocyclic ring equal to 0.6 and 1.6 kcal/mol, respectively.

How to Cite
Valiakhmetova, O. Yu.; Bochkor, S. A.; Kuznetsov, V. V. Chem. Heterocycl. Compd. 2010, 46, 1006. [Khim. Geterotsikl. Soedin. 2010, 1245.]

For this article in the English edition see DOI 10.1007/s10593-010-0615-x

 

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Published

2021-01-28

Issue

No. 8 (2010)

Section

Original Papers