Electronic Properties of Small Psychotropic Substances in WaterPhenylamines.
ACS omega August 26, 2025 Roman Boča, Juraj Štofko, Cyril Rajnák
Nine psychotropic small molecules with phenyl and aliphatic amine groups—phenethylamine, amphetamine, ephedrine, pseudoephedrine, methamphetamine, MDMA, MDEA, MDA, and MDAI—were analyzed computationally in water using two quantum chemical methods: Density Functional Theory (B3LYP) and a post-Hartree-Fock method (DLPNO-CCSD-(T)). Each molecule was studied as a neutral, cationic, and anionic species, plus protonated forms from hydrochloride salts. Properties calculated included ionization energy, electron affinity, electronegativity, chemical hardness, electrical and magnetic properties, and thermodynamic quantities. Several correlations emerged, such as between molar mass and dipole polarizability, and between ionization energy and oxidation potential. Electron removal during ionization was tracked via changes in atomic spin densities and NMR shielding constants.