Interfacial structure and dynamics of dihydroxybenzene isomers influenced by the inter-intra molecular interaction of substituents

A Barua and MS Rahman and A Sannyal and MS Khan and S Faraezi, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1220, 113979 (2023).

DOI: 10.1016/j.comptc.2022.113979

The isomers of dihydroxybenzene such as Catechol (CT), Hydroquinone (HQ), and Resorcinol (RC) have a considerable biological and environmental impact in terms of toxicity, carcinogenicity, anti- oxidative, and antiviral activity. Understanding the structural and dynamical properties of these phenolic compounds in the interface of adsorbent is necessary to develop new sensing and capturing technologies. We have investigated the adsorption, structural, and dynamical properties of those isomers on the graphene using Molecular Dynamics (MD) Simulations. MD simulations revealed that HQ formed an arranged structure and interact with both OH and benzene ring, and shows the strongest interaction energy than CT and RC. The intramolecular hydrogen bonding between OH groups in CT and RC weakens the contact with the graphene surface, whereas HQ shows significant sensitivity with the surface, without the presence of an intramolecular hydrogen bond. These findings will help to fabricate functional materials for sensing and capturing those toxic isomers.

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