Melanin-Based Compounds as Low-Cost Sensors for Nitroaromatics: Theoretical Insights on Molecular Interactions and Optoelectronic Responses

Abstract

Nitroaromatic compounds (NACs) are used in various industrial applications including dyes, inks, herbicides, pharmaceuticals, and explosives. Due to their toxicity and environmental persistence, reliable detection and monitoring methods are required. Hybrid organic--inorganic structures have shown potential for NAC sensing; however, their complex synthesis, high processing costs, and limited reproducibility hinder practical implementation, highlighting the need for simpler and more accessible materials. In this study, we employed density functional theory (DFT)-based calculations to evaluate the electronic, optical, and reactive properties of two melanin-based oligomeric systems, aiming to assess their potential use as NAC detectors. Our results indicate the potential of these materials to detect a series of nitroaromatic compounds such as 2,4-DNP, 2,4-DNT, 2,6-DNT, TNP, and TNT by electrical and infrared optical measurements. Born--Oppenheimer molecular dynamics (BOMD) simulations reveal the thermal stability of the adsorption process, confirming effective substrate--analyte interaction under different temperature conditions. To the best of our knowledge, this compound has not been proposed for sensing applications. Its low cost and facile synthesis make it a promising candidate for the development of environmentally friendly organic NAC sensors.