Conformational analysis of 5-substituted 1,3-dioxanes |
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| Authors: | A E Kuramshina V V Kuznetsov |
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| Institution: | (1) Ufa State Petroleum Technological University, Ufa, 450062, Russia;(2) Institute of Molecular and Crystal Physics, Ufa Scientific Center of the Russian Academy of Sciences, Ufa, 450054, Russia; |
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| Abstract: | Quantum-chemical study on the potential energy surface of 5-alkyl- and 5-phenyl-1,3-dioxanes at the RHF/6-31G(d) level of theory revealed two pathways for conformational isomerizations of the equatorial and axial chair conformers. Potential barriers to this process were estimated. The Gibbs conformational energies ΔG° of substituents at C5 in the 1,3-dioxane ring were determined on the basis of experimental (1H NMR) and theoretical vicinal coupling constants, which turned out to be consistent with published data. |
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