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dc.contributor.authorDavidson, Jonathan A
dc.contributor.authorJenkins, Stephen J
dc.contributor.authorGorrec, Fabrice
dc.contributor.authorClarke, Stuart M
dc.date.accessioned2022-01-10T12:47:12Z
dc.date.available2022-01-10T12:47:12Z
dc.date.issued2021
dc.identifier.issn0026-8976
dc.identifier.otherPMC7612049
dc.identifier.other34848893
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/332509
dc.description.abstractUsing 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.
dc.languageeng
dc.publisherInforma UK Limited
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourcenlmid: 9876329
dc.subjectMonolayer
dc.subjectDiffraction
dc.subjectDFT
dc.subjectHalogen Bonding
dc.subjectPhysisorption
dc.subjectTriiodotrifluorobenzene
dc.title2D constraint modifies packing behaviour: a halobenzene monolayer with X3 halogen-bonding motif.
dc.typeArticle
dc.date.updated2022-01-10T12:47:11Z
prism.issueIdentifier15-16
prism.publicationNameMol Phys
prism.volume119
dc.identifier.doi10.17863/CAM.79959
dcterms.dateAccepted2021-03-03
rioxxterms.versionofrecord10.1080/00268976.2021.1900940
rioxxterms.versionVoR
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidDavidson, Jonathan A [0000-0001-9242-3606]
dc.contributor.orcidJenkins, Stephen J [0000-0001-9362-9665]
dc.contributor.orcidClarke, Stuart M [0000-0001-5224-2368]
dc.identifier.eissn1362-3028
pubs.funder-project-idEPSRC (1800468)
cam.issuedOnline2021-03-22


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International