Effect of Fluorinated Substitution on the Properties of Phenylethylamine Derivatives: A Density Functional Theory Study

Abstract Phenylethylamine (PEA) derivatives are integral to pharmaceutical and material synthesis. The introduction of fluorinated functional groups can induce modifications in the molecular properties. Consequently, it is essential to examine the effects of fluorinated functional groups on the various properties of PEA derivatives. This analysis revealed the specific impact of fluorinated substitution on the various properties of PEA and three fluorine-substituted derivatives, namely PEA–F (para-fluorophenylethylamine), PEA–CF3 (para-trifluoromethylphenyl ethylamine), and PEA–4F–CF3 (4-trifluoromethyl-2,3,5,6-tetrafluorophenyl ethylamine). Specifically, as the molecular structure varied, corresponding changes were observed in molecular polarity, energy gap, surface electrostatic potentials, and spectral characteristic peaks. These variations are vital for understanding and predicting the potential applications of fluorinated phenethylamine derivatives.