Conformational analysis of 4,7-dihydro-1,3-dioxepin-2-one (CBD CC) and its ring-opened adducts
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Reactant monomers and their associated ring-opened adducts were subjected to conformational analysis using Schrodinger’s Maestro, Macromodel package. A OPLS3e forcefield was applied with no solvent. Conformers within a 15 kcal mol<sup>–1</sup> of the forcefield-calculated global minimum were selected for further analysis with density functional theory (DFT). Conformers within 2 kcal mol <sup>–1</sup> of the DFT calculated global minimum were included in a Boltzman weighting. Ring-strain values are reported as a Boltzman average of the relevant conformers.
创建时间：
2020-06-19
