Monajjemi M.Mollaamin F.Najaflou N.Sakhaeinia H.2023-04-112023-04-122023-04-112023-04-122022-10-01360244https://hdl.handle.net/20.500.12597/4084Abstract: π–π Non-covalent interaction, especially important in intermolecular interactions involving (n)-Annulene-graphene aromatic rings in particular, is fundamental for exfoliate processes. The work detailed in this study involves the application of electronic structure for illuminating of the (π–π) interactions between (n)-Annulene solvents and graphene sheets. We have simulated the adsorption of several (n)-Annulene and its Aza-bora derivatives on a graphene sheet, using QM/MM method with ONIOM approach. The presences of these compounds significantly alter the overall magnitude of exfoliation due to (π–π) interactions between Annulene solvents and graphene through rising of the strong interactions including π-orbitals of the adsorbent. Adsorption of individual molecules and Aza-bora compound reflects a hierarchical balance of the especial interaction that determines the overall energy of adsorption. In addition, the nucleus independent chemical shifts (NICS) and statistical nucleus chemical shifts (S-NICS) values confirm the amounts of aromaticity and anti-aromaticity in those rings.false(n)-Annulene | (π–π) interaction | exfoliation | graphene | NICSArticle10.1134/S00360244221002472-s2.0-85139419758