Molecular Structure, Reactivity and Spectroscopic Properties of Hallucinogens Psilocybin, Mescaline and their Derivatives – A Computational Study

Abstract

Medical hallucinogens have been important compounds of research interest in recent years. Computational chemistry methods like Density Functional Theory (DFT) calculations at BP86/Def2-TZVP level are carried out to get more insight into the structural preferences and mechanism of hallucinogens like psilocybin and mescaline derivatives at the molecular level. The molecular structure, reactivity, spectroscopic properties, and mechanism in hallucination confirm that the geometry of the molecules is crucial in their preferred action. The results show the ability of these compounds and their derivatives to act as drugs for different problems. Among the 13 compounds studied, all the compounds, except tin and lead derivatives, show considerable stability in synthesizing them in the laboratories. The geometry and the reactivity descriptors are important tools in deciding the activity of magic mushrooms.