Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces

Gábor Paragi, Célia Fonseca Guerra*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The guanine nucleobase can self-assemble into tetrameric or ribbon structures on surfaces or in solution. The origin for the occurrence of different aggregation patterns has not yet been investigated. Herein, a quantum chemical study on the different self-assembled structures of guanine and xanthine by using dispersion-corrected DFT is presented. Theoretical investigations can be used to explain, from an electronic point of view, the differences between the experimental findings. With quantitative Kohn–Sham molecular orbital theory and the accompanying energy decomposition analysis, the hydrogen-bonding mechanism within the guanine ribbons can be disclosed and the preferred self-assembled structures under different experimental conditions can be explained. An important role of the σ-electronic system in the guanine self-assembled structures is revealed as the main factor for the switch between different arrangements on surfaces and in crystals.

Original languageEnglish
Pages (from-to)3042-3050
Number of pages9
JournalChemistry - A European Journal
Volume23
Issue number13
DOIs
Publication statusPublished - 2 Mar 2017

Keywords

  • cooperative effects
  • G-quadruplexes
  • hydrogen bonds
  • nanostructures
  • self-assembly

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