Electronic Properties of Small Psychotropic Substances in WaterPhenylamines.
ACS Omega August 26, 2025 Roman Boča, Juraj Štofko, Cyril Rajnák
Small molecules containing phenyl and aliphatic amine groups belonging to psychotropic drugs were studied by quantum chemical computational methods. Each of the 9 studied species (phenethylamine, amphetamine, ephedrine, pseudoephedrine, methamphetamine, MDMA, MDEA, MDA, MDAI) was considered in three oxidation states: neutral molecule, molecular cation, and molecular anion. Protonated residues...