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

43 Downloads (Pure)

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
Article number201604830
Pages (from-to)3042-3050
Number of pages9
JournalChemistry - A European Journal
Volume23
Issue number13
Early online date29 Nov 2016
DOIs
Publication statusPublished - 2 Mar 2017

Funding

G.P. would like to thank the Marie Curie Intra European Fellowship within the 7th European Community Framework Programme and TAMOP-4.2.2.C-11/1/KONV-2012-0010 for financial support. C.F.G. acknowledges financial support from the Netherlands Organization for Scientific Research NWO (ECHO).

FundersFunder number
Netherlands Organization for Scientific Research NWO
Seventh Framework Programme-2012-0010

    Keywords

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

    Fingerprint

    Dive into the research topics of 'Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces'. Together they form a unique fingerprint.

    Cite this