2D constraint modifies packing behaviour: a halobenzene monolayer with X3 halogen-bonding motif.

Authors
Davidson, Jonathan A  ORCID logo  https://orcid.org/0000-0001-9242-3606
Gorrec, Fabrice 

Loading...
Thumbnail Image
Type
Article
Change log
Abstract

Using a combination of X-ray diffraction and simulation techniques, we are able to identify a crystalline monolayer of 1,3,5-triiodotrifluorobenzene formed on graphite. The monolayer is found to exhibit an incommensurate hexagonal unit cell with a lattice parameter of 9.28(7) Å, exhibiting a trigonal arrangement of iodine atoms not found in the bulk structure. DFT simulations have been performed exhibiting close agreement with the experimental structure. Importantly these simulations can be used to compare the strength of the intermolecular interactions both with and without Van der Waals corrections. Thus it is possible to estimate that halogen bonding consists of approximately half the total interaction energy. This demonstrates that despite the presence of strong directional non-covalent bonding, dispersion interactions account for a very significant proportion of the total energy.

Publication Date
2021
Online Publication Date
2021-03-22
Acceptance Date
2021-03-03
Keywords
DFT, Monolayer, diffraction, halogen bonding, physisorption, triiodotrifluorobenzene
Journal Title
Mol Phys
Journal ISSN
0026-8976
1362-3028
Volume Title
119
Publisher
Informa UK Limited
Sponsorship
EPSRC (1800468)