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Conformational Landscape and Properties of Psilocybin: A Computational Approach

ChemistrySelect October 4, 2022 Poonam Bhadoria, V. Ramanathan 5 citations

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...