Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding

Molecules

Gábor Paragi¹  Zoltán Kupihár¹  Célia Fonseca Guerra¹  F. Matthias Bickelhaupt¹ 

[1] ¹Supramolecular and Nanostructured Materials Research Group of the Hungarian Academy of Sciences, University of Szeged, Dóm tér 8, H-6720 Szeged, Hungary

关键词: density functional theory calculations;    self-assembly;    7-methylguanine;    ring structures;    anion binding;    cooperativity effect;    supramolecular structures;   

DOI  :  10.3390/molecules18010225

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.