Comparative Computational Investigation of the Electronic Structure and Global Reactivity of Dopamine, Norepinephrine, and Epinephrine

Rishav Ghosh

Abstract: Neurotransmitters play fundamental roles in regulating communication within the nervous system, with catecholamines such as dopamine, norepinephrine, and epinephrine exhibiting closely related molecular structures but distinct biological functions. In this study, a computational chemistry approach was used to investigate the electronic properties and global reactivity descriptors of these three catecholamines. Density functional theory calculations were used to obtain frontier molecular orbital energies, from which the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO energy gap, ionization potential, electron affinity, chemical hardness, chemical softness, chemical potential, electronegativity, and electrophilicity index were determined. Among the investigated molecules, dopamine showed the smallest HOMO-LUMO gap (5.6061 eV) and the lowest chemical hardness (2.8030 eV), suggesting greater electronic softness and potential chemical reactivity. Epinephrine exhibited the largest HOMO-LUMO gap of 5.8434 eV and the highest chemical hardness of 2.9217 eV, indicating comparatively greater electronic resistance to perturbation. Norepinephrine showed intermediate values for several descriptors. The results show how small structural differences among biologically related catecholamines can lead to measurable differences in their calculated electronic properties. The study also demonstrates how computational chemistry and Python-based data analysis can extract and interpret molecular properties from quantum chemical calculations.

Keywords: dopamine; norepinephrine; epinephrine; density functional theory; HOMO; LUMO; chemical hardness; electrophilicity; computational chemistry

How to Cite?: Rishav Ghosh, "Comparative Computational Investigation of the Electronic Structure and Global Reactivity of Dopamine, Norepinephrine, and Epinephrine", Volume 15 Issue 9, September 2026, International Journal of Science and Research (IJSR), Pages: 1030-1034, https://www.ijsr.net/getabstract.php?paperid=SR26911210241, DOI: https://dx.doi.org/10.21275/SR26911210241

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