Статья
Structure and conformational analysis of 5,5-bis(bromomethyl)-2-trichloromethyl-1,3-dioxane by XRD, NMR and computer simulation
2022
According to the NMR 1Н, 13С and X-ray analysis data molecules of 5,5-bis(bromomethyl)-2-trichloromethyl-1,3-dioxane in the crystalline phase and in solution have a chair conformation with an equatorial trichloromethyl group. The route of conformational transformations for isolated molecule and for a cluster with five chloroform molecules, as well as a transition states and barriers to the internal rotation of the axial and equatorial trichloromethyl group have been established using DFT approximation PBE/3ξ. © 2022 Elsevier B.V.
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