Teoretyczne badania właściwości konformacyjnych kannabidiolu i tetrahydrokannabinolu

The conformational properties of cannabidiol and tetrahydrocannabinol are discussed on the basis of DFT calculations. For all conformers of CBD and THC the intramolecular interactions stabilizing each structure in the gas phase were determined. Additionally, dissociation energies of O-H bonds and selected C-H bonds were calculated to characterize the anti-radical properties of studied compounds. The lowest energy conformation of CBD, stabilized by O-H···π and CH···O hydrogen bonds, is consistent with the crystallographic structure of this compound and have comparable hydrogen bond parameters.