Abstract The conformational manifold of psilocybin, a psychedelic molecule, was extensively explored using DFT method. Two most stable conformers were identified and the second most stable conformer was found to be 2.08 kcal/mol higher than the global minimum. The barrier of rotation between the two conformers was found to be 14.63 kcal/mol. The structural and spectroscopic parameters of both...
Conformational space of the psychedelic molecule psilocybin was explored. A global minimum was identified and among the several local minima, of the conformers matched with the earlier reported literature. The difference in energy between these two conformers is 9.275 kcal/mol and the rotational barrier is 17.620 kcal/mol. Further properties of these conformers were investigated using FMO, AIM,...