Conformational analysis of 4,7-dihydro-1,3-dioxepin-2-one (CBD CC) and its ring-opened adducts

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–1 of the forcefield-calculated global minimum were selected for further analysis with density functional theory (DFT). Conformers within 2 kcal mol –1 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.