Приказ основних података о документу
Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings
dc.creator | Blagojević Filipović, Jelena P. | |
dc.creator | Hall, Michael B. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2022-06-15T08:41:24Z | |
dc.date.available | 2022-05-18 | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://cherry.chem.bg.ac.rs/handle/123456789/5307 | |
dc.description.abstract | Stacking interactions between six-membered resonance-assisted hydrogen-bridged rings (RAHB) and C6-aromatic rings are systematically studied by analyzing crystal structures in Cambridge Structural Database (CSD). The interaction energies were calculated by quantum-chemical methods. Although the interactions are stronger than benzene/benzene stacking interactions (-2.7 kcal/mol) the strongest calculated RAHB/benzene stacking interaction (-3.7 kcal/mol) is significantly weaker than the strongest calculated RAHB/RAHB stacking interaction (-4.7 kcal/mol), but for particular composition of RAHB rings RAHB/benzene stacking interactions can be weaker or stronger than the corresponding RAHB/RAHB stacking interactions. They are also weaker than the strongest calculated stacking interaction between five-membered saturated hydrogen-bridged rings and benzene (-4.4 kcal/mol) and between two five-membered saturated hydrogen-bridged rings (-4.9 kcal/mol). SAPT energy decomposition analyses show that the strongest attractive term in RAHB/benzene stacking interactions is dispersion, however, it is mostly canceled by repulsive exchange term, hence the geometries of the most stable structures are determined by electrostatic term. | sr |
dc.language.iso | en | sr |
dc.publisher | Royal Society of Chemistry | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | sr |
dc.relation | Qatar National Research Fund (NPRP8-425-1-087) | sr |
dc.relation.isversionof | https://doi.org/10.1039/D0CP01624A | |
dc.relation.isreferencedby | https://cherry.chem.bg.ac.rs/handle/123456789/4079 | |
dc.rights | embargoedAccess | sr |
dc.source | Physical Chemistry Chemical Physics | sr |
dc.title | Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dc.rights.holder | аутори | sr |
dc.citation.volume | 22 | |
dc.citation.issue | 24 | |
dc.citation.spage | 13721 | |
dc.citation.epage | 13728 | |
dc.identifier.wos | 000542478100037 | |
dc.identifier.doi | 10.1039/D0CP01624A | |
dc.citation.rank | M21 | |
dc.description.other | This is the peer-reviewed version of the following article: Filipović, J. P. B.; Hall, M. B.; Zarić, S. D. Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings and C6-Aromatic Rings. Physical Chemistry Chemical Physics 2020, 22 (24), 13721–13728. [https://doi.org/10.1039/d0cp01624A]. | |
dc.description.other | Supplementary material: [https://cherry.chem.bg.ac.rs/handle/123456789/4079] | |
dc.description.other | Related to published version: [https://cherry.chem.bg.ac.rs/handle/123456789/4060] | |
dc.type.version | acceptedVersion | sr |
dc.identifier.scopus | 2-s2.0-85087096113 | |
dc.identifier.fulltext | http://cherry.chem.bg.ac.rs/bitstream/id/30433/bitstream_30394.pdf |