Computational studies on electronic and optical properties of dopamine derivatives structure: A DFT study**

Abstract

Dopamine is considered an important molecule that plays several essential roles in the human body, and herein lies the key to this paper on the electronic and optical properties of dopamine and its derivatives, such as quinone and L-dihydroxyphenylalanine (L-DOPA), using DFT and TD-DFT methods, respectively. Our findings show that dopamine has a dielectric behavior, whereas quinone and L-DOPA have semiconductor behaviors in the ground and excited states. By computing the optical properties, we disclose that the electronic transition spectrum of dopamine, quinone and L-DOPA are observed in the ultra-violet region, visible spectrum, and (ultraviolet and visible regions), respectively. Other properties, such as ionization potential, electronic affinity, hardness and softness are also calculated due to their importance in sensor applications and sensing.

Keywords

• dft
• td-dft
• dopamine
• quinone
• l-dopa
• energy gap