Application of Empirical and Quantum-chemical Computational Methods in the Determination of the Free Conformational Energy of Substituents in 1,3-Dioxanes |
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| Authors: | V V Kuznetsov E A Alekseeva |
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| Institution: | (1) Ufa State Oil Technical University, Ufa, 450062, Russia;(2) National Academy of Sciences of Ukraine, A. V. Bogatsky Physico-Chemical Institute, Odessa, 65080 |
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| Abstract: | The advantages and disadvantages of empirical and quantum-chemical methods for the determination of the free conformational energy of methyl and phenyl substituents at the C(4) and C(5) atoms of the ring in the molecules of 1,3-dioxanes are analyzed. |
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| Keywords: | 1 3-dioxane conformational equilibrium free conformational energy |
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