Solvent effects on the spectroscopic properties of cannabinoids derivatives: A theoretical study using PCM

Abstract

AbstractUsing the Polarizable Continuum Model (PCM), we investigated the solvent effect on the spectroscopic properties of three different groups of molecules with potential antitumor: three endocannabinoids—Anandamide, Met‐Anandamide, and Chloroethylamide; three phytocannabinoid—Cannabichromene, Cannabidiol and Cannabigerol—and two flavonoids—Morin and Quercetin. Our findings indicate increases in the dipole moment whereas the optical absorption spectrum shows a small effect of water on absorption peaks for all molecules, but with an impact on absorption intensity for some compounds. Our calculations indicated NMR shifts up to 7 ppm for carbon atoms and between 11 and 63 ppm for the oxygen ones.