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

Published version
Peer-reviewed

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Authors

Gorrec, Fabrice 

Abstract

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.

Description

Keywords

DFT, Monolayer, diffraction, hydrogen bonding, physisorption

Journal Title

Molecular Physics: An International Journal at the Interface Between Chemistry and Physics

Conference Name

Journal ISSN

0026-8976
1362-3028

Volume Title

Publisher

Taylor & Francis
Sponsorship
EPSRC (1800468)
We acknowledge financial support for JAD from an Engineering and Physical Sciences Research Council (EPSRC) DTA studentship award from the Department of Chemistry, University of Cambridge.