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Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces
dc.creator | Živković, Jelena M. | |
dc.creator | Stanković, Ivana M. | |
dc.creator | Ninković, Dragan | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2020-06-23T12:29:01Z | |
dc.date.available | 2020-06-23T12:29:01Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1528-7483 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3973 | |
dc.description.abstract | The 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. | |
dc.publisher | American Chemical Society | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.rights | restrictedAccess | |
dc.source | Crystal Growth & Design | |
dc.title | Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces | |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Живковић, Јелена М.; Станковић, Ивана М.; Нинковић, Драган Б.; Зарић, Снежана Д.; | |
dc.citation.volume | 20 | |
dc.citation.issue | 2 | |
dc.citation.spage | 1025 | |
dc.citation.epage | 1034 | |
dc.identifier.wos | 000512216600056 | |
dc.identifier.doi | 10.1021/acs.cgd.9b01353 | |
dc.citation.rank | M21~ | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3979] | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-85078231622 |