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Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding
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(−), NO(3)(−)) stabilizes and...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269867/ https://www.ncbi.nlm.nih.gov/pubmed/23271462 http://dx.doi.org/10.3390/molecules18010225 |
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author | Paragi, Gábor Kupihár, Zoltán Guerra, Célia Fonseca Bickelhaupt, F. Matthias Kovács, Lajos |
author_facet | Paragi, Gábor Kupihár, Zoltán Guerra, Célia Fonseca Bickelhaupt, F. Matthias Kovács, Lajos |
author_sort | Paragi, Gábor |
collection | PubMed |
description | 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(−), NO(3)(−)) 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. |
format | Online Article Text |
id | pubmed-6269867 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-62698672018-12-14 Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding Paragi, Gábor Kupihár, Zoltán Guerra, Célia Fonseca Bickelhaupt, F. Matthias Kovács, Lajos Molecules Article 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(−), NO(3)(−)) 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. MDPI 2012-12-27 /pmc/articles/PMC6269867/ /pubmed/23271462 http://dx.doi.org/10.3390/molecules18010225 Text en © 2013 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/). |
spellingShingle | Article Paragi, Gábor Kupihár, Zoltán Guerra, Célia Fonseca Bickelhaupt, F. Matthias Kovács, Lajos Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding |
title | Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding |
title_full | Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding |
title_fullStr | Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding |
title_full_unstemmed | Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding |
title_short | Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding |
title_sort | supramolecular ring structures of 7-methylguanine: a computational study of its self-assembly and anion binding |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269867/ https://www.ncbi.nlm.nih.gov/pubmed/23271462 http://dx.doi.org/10.3390/molecules18010225 |
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