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) angstrom, indicating the formation of C-H horizontal ellipsis 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 horizontal ellipsis N hydrogen bonds.