Show simple item record

dc.contributor.authorDavidson, Jonathanen
dc.contributor.authorClarke, Stuarten
dc.contributor.authorJenkins, Stephenen
dc.contributor.authorGorrec, Fabriceen
dc.date.accessioned2020-01-04T00:31:28Z
dc.date.available2020-01-04T00:31:28Z
dc.identifier.issn0026-8976
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/300418
dc.description.abstractThe 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.
dc.description.sponsorshipWe 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.
dc.publisherTaylor & Francis
dc.rightsAll rights reserved
dc.rights.uri
dc.titleC-H...N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surfaceen
dc.typeArticle
prism.publicationNameMolecular Physics: An International Journal at the Interface Between Chemistry and Physicsen
dc.identifier.doi10.17863/CAM.47490
dcterms.dateAccepted2019-12-10en
rioxxterms.versionofrecord10.1080/00268976.2019.1706777en
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2019-12-10en
dc.contributor.orcidDavidson, Jonathan [0000-0001-9242-3606]
dc.contributor.orcidClarke, Stuart [0000-0001-5224-2368]
dc.contributor.orcidJenkins, Stephen [0000-0001-9362-9665]
dc.identifier.eissn1362-3028
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (1800468)
cam.issuedOnline2019-12-26en
cam.orpheus.successThu Jan 30 10:34:35 GMT 2020 - Embargo updated*
rioxxterms.freetoread.startdate2020-12-26


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record