Conformational analysis of 2-methyl-5-nitro-1,3,2-dioxaborinane |
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Authors: | O. Yu. Valiakhmetova S. A. Bochkor V. V. Kuznetsov |
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Affiliation: | 1.Ufa State Oil Technical University,Ufa,Russia;2.Institute of Molecular and Crystal Physics of Ufa Scientific Centre,Russian Academy of Sciences,Ufa,Russia |
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Abstract: | Quantum-chemical methods HF/6-31G(d), HF/6-31+G(d), MP2/6-31G(d)//HF/6-31G(d), and MP2/6-31+G(d)//HF/6-31+G(d) were used to investigate the conformational isomerization of 2-methyl-5-nitro-1,3,2-dioxaborinane. It has been shown that a potential energy surface of this compound includes two minima: an axial form of semi-chair and equatorial sofa together with a transition state belonging to the conformation of 2,5-twist-form. A comparison between experimental NMR 1H and theoretical vicinal coupling constants was used to determine the quantitative conformational composition of cyclic boric acid ester and a value of ΔG 0 for nitro group at the ring carbon atom C5 in CCl4 and C6D5NO2 solutions. |
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