ArticleMolecules (Basel, Switzerland)2024
An Insight into the Molecular Electronic Structure of Graphene Oxides and Their Interactions with Molecules of Different Polarities Using Quantum Chemical and COSMO-RS Calculations.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Heterocoagulation of Inorganic Pigments for Solvent-Based Recycling of Polystyrene.ChemSusChem · 2026Article
- MOF-808/graphene oxide composite as an efficient adsorbent for urea removal: experimental and atomistic study.Scientific reports · 2026Article
- Fluorescence 'turn-on' sensing of glial fibrillary acidic protein using graphene oxide-quenched copper nanoclusters.Mikrochimica acta · 2025Article
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Abstract
A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with molecular species of different polarity, was carried out. The influence of the O/C atomic ratio in the graphene oxides was also evaluated. Quantum chemical and COSMO-based statistical-thermodynamic calculations were performed. Geometry optimizations demonstrated that graphene sheets are structurally distorted by oxygen substitution, although they show high resistance to deformation. Furthermore, under axial O-C bonding, proton-donor and proton-acceptor centers are created on the graphene oxide surface, which could acquire an amphoteric character. In low-oxidized graphene oxides, H-bonding centers coexist with neutral highly polarizable π electron clouds. Deep graphene oxidation is also related to the formation of a
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