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

Vertical ionization potentials (VIPs) of six conformers of 2-amino-1-phenylethanol in the gas phase are determined using the older outer-valence Green’s function (OVGF), density functional theory BLYP, B3LYP, B3P86 methods and high level ab initio HF methods with 6-311++G∗∗ basis set, respectively. Six cationic states are optimized. The results indicate that one is stable and the other five are unstable and dissociate. The most preferred dissociation pathway of five parent molecules is to form C7H6OH free radicals and CH2NH2+ cationic states.