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dc.creatorŽivković, Jelena M.
dc.creatorStanković, Ivana
dc.creatorNinković, Dragan B.
dc.creatorZarić, Snežana D.
dc.date.accessioned2020-02-12T11:55:14Z
dc.date.available2020-02-12T11:55:14Z
dc.date.issued2020
dc.identifier.issn1528-7483
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3395
dc.description.abstractThe study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are -5.12 and -4.40 kcal/mol, at offsets of 1.5 and 3.0 Å, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are -3.98 and -5.39 kcal/mol, at offsets of 3.0 Å. These interactions are stronger than benzene/benzene stacking (-2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 Å) can be strong, stronger than -2.0 kcal/mol.sr
dc.language.isoensr
dc.publisherAmerican Chemical Societysr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//sr
dc.rightsrestrictedAccesssr
dc.sourceCrystal Growth and Designsr
dc.titlePhenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfacessr
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractЗарић, Снежана Д.; Нинковић, Драган Б.; Станковић, Ивана М.; Живковић, Јелена М.;
dc.rights.holderAmerican Chemical Societysr
dc.citation.volume20
dc.citation.spage1025
dc.citation.epage1034
dc.citation.rankM21~
dc.identifier.doi10.1021/acs.cgd.9b01353
dc.identifier.scopus2-s2.0-85078231622
dc.identifier.wos000512216600056
dc.type.versionpublishedVersionsr


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