Conformational Landscape and Properties of Psilocybin: A Computational Approach
ChemistrySelect October 4, 2022 Poonam Bhadoria, V. Ramanathan 5 citations
Psilocybin, a psychedelic molecule, exists in two stable shapes (conformers) that are nearly equal in energy, with the second most stable being 2.08 kcal/mol higher than the most stable. Rotating between these shapes requires overcoming an energy barrier of 14.63 kcal/mol. Both conformers have very strong internal hydrogen bonds and their structures closely match the previously known crystal form of psilocybin. Computed spectroscopic data (ultraviolet-visible, infrared, and proton nuclear magnetic resonance) also agree well with earlier reports.