Supramolecular ring structures of 7-methylguanine: A computational study of its self-Assembly and anion binding

Gábor Paragi, Zoltán Kupihár, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Lajos Kovács

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)225-235
Number of pages11
JournalMolecules
Volume18
Issue number1
DOIs
Publication statusPublished - Jan 2013

Keywords

  • 7-methylguanine
  • Anion binding
  • Cooperativity effect
  • Density functional theory calculations
  • Ring structures
  • Self-Assembly
  • Supramolecular structures

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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