title: Supramolecular ring structures of 7-methylguanine: a computational study of its self-assembly and anion binding.
abstract: The density functional theory calculations of 7-methylguanine clusters revealed that stable ring assemblies can be formed with or without anions in the center position and hexameric clusters are the most stable and most planar ones. The coordination of anions (Cl⁻, Br⁻, NO₃⁻) stabilizes and thus favors the formation of planar aggregates. We believe that the predicted planar structures stabilized by anions are good models for self-assembly structures formed at solid-liquid or solid-gas interfaces. Comparing the bonding and average H-bond energy to reference ribbon calculations we pointed out the presence of the previously introduced cooperativity effect in circular supramolecular structures of 7-methylguanine.
authors.affiliation: Supramolecular and Nanostructured Materials Research Group of the Hungarian Academy of Sciences, University of Szeged, Dóm Tér 8, H-6720 Szeged, Hungary. paragi@sol.cc.u-szeged.hu
authors.forename: Gábor
authors.initials: G
authors.lastname: Paragi
authors.forename: Zoltán
authors.initials: Z
authors.lastname: Kupihár
authors.forename: Célia Fonseca
authors.initials: CF
authors.lastname: Guerra
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt
authors.forename: Lajos
authors.initials: L
authors.lastname: Kovács
mesh_terms: D000838:Anions / Q000737:chemistry; D019295:Computational Biology / Q000379:methods*; D006147:Guanine / Q000031:analogs & derivatives* / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D000838:Anions; D006147:Guanine; C008450:7-methylguanine