A relationship between the hallucinogenic activity of drugs and their electronic configuration.

Abstract

Molecular orbital calculations have been made for a variety of hallucinogenic and structurally similar nonhallucinogenic analogues in the phenylethylamine, amphetamine, and tryptamine series and for LSD [lysergic acid diethylamide]. There is a close correlation between the energy of the highest filled molecular orbital of compounds, an Index of electron donation, and their hallucinogenic potency. On the basis of these correlations, predictions were made of the structures of compounds that might be more potent as hallucinogens than presently available drugs.