Structure and conformational analysis of 2-hydroxy-5-isobutyl-1,3,2-dioxaborinane |
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Authors: | O. Yu. Valiakhmetova T. V. Tyumkina E. S. Meshcheryakova L. M. Khalilov V. V. Kuznetsov |
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Affiliation: | 1.Ufa State Petroleum Technological University,Ufa, Bashkortostan,Russia;2.Institute of Petrochemistry and Catalysis,Russian Academy of Sciences,Ufa, Bashkortostan,Russia;3.Ufa State Aviation Technical University,Ufa, Bashkortostan,Russia |
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Abstract: | The structure of 2-hydroxy-5-isobutyl-1,3,2-dioxaborinane, one of the major autooxidation products of 5-isobutyl-2-isopropyl-1,3,2-dioxaborinane, has been studied by 1H, 13C, and 11B NMR spectroscopy together with X-ray analysis. Molecules of the title compounds adopt a sofa conformation with equatorial isobutyl substituent. The ring interconversion path, free conformational energy, and optimal conformation of the isobutyl group (corresponding to the X-ray diffraction data) were determined by DFT quantum chemical calculations at the PBE/3ξ level of theory. |
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