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

[Display omitted] •The nature of the interfacial structure and dynamics of the dihydroxybenzene significantly depends on the location of the OH groups.•Hydroquinone adsorbed on the graphene using both ring and OH groups and formed ordered structure than other isomers.•Strong intra and inter molecular interaction between OH groups interrupt the surface affinity of the dihydroxybenzene isomers. 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.