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, L. 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

Fingerprint

ring structures
Self assembly
Anions
self assembly
anions
gas-solid interfaces
planar structures
assemblies
ribbons
Density functional theory
Gases
density functional theory
rings
Liquids
liquids
7-methylguanine
energy

Keywords

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

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

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, L.

In: Molecules, Vol. 18, No. 1, 01.2013, p. 225-235.

Research output: Contribution to journalArticle

Paragi, Gábor ; Kupihár, Zoltán ; Guerra, Célia Fonseca ; Bickelhaupt, F. Matthias ; Kovács, L. / Supramolecular ring structures of 7-methylguanine : A computational study of its self-Assembly and anion binding. In: Molecules. 2013 ; Vol. 18, No. 1. pp. 225-235.
@article{39a82d8adc244c878b0a70e321f544d4,
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.",
keywords = "7-methylguanine, Anion binding, Cooperativity effect, Density functional theory calculations, Ring structures, Self-Assembly, Supramolecular structures",
author = "G{\'a}bor Paragi and Zolt{\'a}n Kupih{\'a}r and Guerra, {C{\'e}lia Fonseca} and Bickelhaupt, {F. Matthias} and L. Kov{\'a}cs",
year = "2013",
month = "1",
doi = "10.3390/molecules18010225",
language = "English",
volume = "18",
pages = "225--235",
journal = "Molecules",
issn = "1420-3049",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "1",

}

TY - JOUR

T1 - Supramolecular ring structures of 7-methylguanine

T2 - A computational study of its self-Assembly and anion binding

AU - Paragi, Gábor

AU - Kupihár, Zoltán

AU - Guerra, Célia Fonseca

AU - Bickelhaupt, F. Matthias

AU - Kovács, L.

PY - 2013/1

Y1 - 2013/1

N2 - 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.

AB - 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.

KW - 7-methylguanine

KW - Anion binding

KW - Cooperativity effect

KW - Density functional theory calculations

KW - Ring structures

KW - Self-Assembly

KW - Supramolecular structures

UR - http://www.scopus.com/inward/record.url?scp=84872854997&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84872854997&partnerID=8YFLogxK

U2 - 10.3390/molecules18010225

DO - 10.3390/molecules18010225

M3 - Article

C2 - 23271462

AN - SCOPUS:84872854997

VL - 18

SP - 225

EP - 235

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 1

ER -