Theoretical determinations of ionization potentials of 2-amino-1-phenylethanol

► Six conformers of 2-amino-1-phenylethanol are optimized at B3LYP/6-311++G∗∗ level. ► Ionization potentials of 2-amino-1-phenylethanol are calculated. ► The structures of stable cation and corresponding neutral state are analyzed. ► The unstable cations dissociate into C7H6OH free radicals and CH2NH2+ cationic states.