Приказ основних података о документу
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 | |
dc.creator | Ninković, Dragan B. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2020-02-12T11:55:14Z | |
dc.date.available | 2020-02-12T11:55:14Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1528-7483 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3395 | |
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. | en |
dc.language.iso | en | sr |
dc.publisher | American Chemical Society (ACS) | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | Crystal Growth and Design | sr |
dc.title | Phenol and Toluene Stacking Interactions, including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces | en |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Зарић, Снежана Д.; Нинковић, Драган Б.; Станковић, Ивана М.; Живковић, Јелена М.; | |
dc.rights.holder | American Chemical Society (ACS) | sr |
dc.citation.volume | 20 | |
dc.citation.spage | 1025 | |
dc.citation.epage | 1034 | |
dc.citation.rank | M21~ | |
dc.identifier.doi | 10.1021/acs.cgd.9b01353 | |
dc.identifier.scopus | 2-s2.0-85078231622 | |
dc.identifier.wos | 000512216600056 | |
dc.type.version | publishedVersion | sr |