The regulation on molecular properties of trans-cinnamaldehyde (trans-3-phenylprop-2-enaldehyde) by external physical electric field

Abstract

trans-Cinnamaldehyde (C₉H₈O, trans-3-phenylprop-2-enaldehyde) exhibits a variety of biological activities and is known as an active ingredient in many traditional Chinese medicines. Due to the presence of phenyl group, carbon = carbon double bond, and carbon = oxygen double bond in its geometric molecular structure, the electronic properties of cinnamaldehyde are highly susceptible to the regulation by an external electric field. The response of the electronic properties of cinnamaldehyde to an applied electric field carries significant scientific implications. Therefore, in this work, the cinnamaldehyde molecule was subjected to a physical electric field of 0.01 a.u. to investigate its effect on the molecule's properties via density functional theory (DFT) method. According to our DFT results, both the geometry and the electronic properties were significantly altered. The conclusion of our research has confirmed the feasibility and potential of the electric field regulation in active molecules from traditional Chinese medicine like cinnamaldehyde here.