C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface

The structure of a crystalline monolayer of 1,3,5-triazine has been characterised using X-ray diffraction. The monolayer is found to exhibit a hexagonal unit cell with a lattice parameter of 6.161(5) Å, indicating the formation of C–H … N hydrogen bonds. DFT simulations have been performed exhibitin...

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Autores principales: Davidson, Jonathan A., Jenkins, Stephen J., Gorrec, Fabrice, Clarke, Stuart M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7115976/
https://www.ncbi.nlm.nih.gov/pubmed/32848279
http://dx.doi.org/10.1080/00268976.2019.1706777
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author Davidson, Jonathan A.
Jenkins, Stephen J.
Gorrec, Fabrice
Clarke, Stuart M.
author_facet Davidson, Jonathan A.
Jenkins, Stephen J.
Gorrec, Fabrice
Clarke, Stuart M.
author_sort Davidson, Jonathan A.
collection PubMed
description The structure of a crystalline monolayer of 1,3,5-triazine has been characterised using X-ray diffraction. The monolayer is found to exhibit a hexagonal unit cell with a lattice parameter of 6.161(5) Å, indicating the formation of C–H … N hydrogen bonds. DFT simulations have been performed exhibiting close agreement with the experimental structure. By comparing the strength of the intermolecular interactions both with and in the absence of Van der Waals corrections, it is possible to estimate an interaction strength for the weak C–H … N hydrogen bonds.
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spelling pubmed-71159762020-08-25 C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface Davidson, Jonathan A. Jenkins, Stephen J. Gorrec, Fabrice Clarke, Stuart M. Mol Phys Article The structure of a crystalline monolayer of 1,3,5-triazine has been characterised using X-ray diffraction. The monolayer is found to exhibit a hexagonal unit cell with a lattice parameter of 6.161(5) Å, indicating the formation of C–H … N hydrogen bonds. DFT simulations have been performed exhibiting close agreement with the experimental structure. By comparing the strength of the intermolecular interactions both with and in the absence of Van der Waals corrections, it is possible to estimate an interaction strength for the weak C–H … N hydrogen bonds. 2019-12-26 /pmc/articles/PMC7115976/ /pubmed/32848279 http://dx.doi.org/10.1080/00268976.2019.1706777 Text en http://creativecommons.org/licenses/by/4.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Article
Davidson, Jonathan A.
Jenkins, Stephen J.
Gorrec, Fabrice
Clarke, Stuart M.
C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
title C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
title_full C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
title_fullStr C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
title_full_unstemmed C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
title_short C–H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
title_sort c–h … n hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7115976/
https://www.ncbi.nlm.nih.gov/pubmed/32848279
http://dx.doi.org/10.1080/00268976.2019.1706777
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