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

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Gorrec, Fabrice 

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.

DFT, Monolayer, diffraction, hydrogen bonding, physisorption
Journal Title
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
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Taylor & Francis
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.