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dc.creatorAntonijević, Ivana
dc.creatorMalenov, Dušan P.
dc.creatorHall, Michael B.
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-06-28T14:19:45Z
dc.date.available2019-06-28T14:19:45Z
dc.date.issued2019
dc.identifier.issn2052-5206
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2962
dc.description.abstractTetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C 2 axis. The most frequent geometry has the strongest TTF–TTF stacking interaction, with CCSD(T)/CBS energy of −9.96 kcal mol −1 . All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.
dc.publisherWiley
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationQatar National Research Fund (a member of the Qatar Foundation) (grant No. NPRP8-425-1-087 to Michael B. Hall)
dc.rightsopenAccess
dc.sourceActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.subjectCambridge Structural Database
dc.subjectCCSD(T)/CBS
dc.subjectinteraction energies
dc.subjectstacking
dc.subjecttetrathiafulvalene
dc.titleStudy of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations
dc.typearticle
dc.rights.licenseBY
dcterms.abstractAнтонијевић, Ивана С.; Маленов, Душан П.; Халл, Мицхаел Б.; Зарић, Снежана;
dc.citation.volume75
dc.citation.issue1
dc.citation.spage1
dc.citation.epage7
dc.citation.rankaM21~
dc.identifier.doi10.1107/S2052520618015494
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/7220/11_aw5015.pdf
dc.identifier.scopus2-s2.0-85060456065
dc.identifier.wos000459793300001
dc.type.versionpublishedVersion


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