Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane
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The structure of 5,5-bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane 1 has been studied by means of 1H and 13C NMR spectroscopy as well as X-ray diffraction analysis. The molecules of compound 1 exist in the chair conformation with the axially oriented phenyl group. The computer simulation using DFT approximation at the PBE/3ξ level has revealed the route of interconversion of the ring and the optimal conformation of the phenyl group corresponding to the data of X-ray diffraction analysis.
Keywords1,3-dioxane 5,5-bis(halomethyl)-1,3-dioxanes X-ray diffraction analysis conformers computer simulation
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