Prikaz osnovnih podataka o dokumentu
Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations
dc.creator | Blagojević, Jelena P. | |
dc.creator | Veljković, Dušan Ž. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2019-07-12T14:40:11Z | |
dc.date.available | 2017-10-18 | |
dc.date.issued | 2017 | |
dc.identifier.issn | 1466-8033 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3246 | |
dc.description.abstract | Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)). | |
dc.publisher | Royal Soc Chemistry, Cambridge | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.relation | Qatar Foundation for Education, Science and Community Development | |
dc.relation | NPRP grant from Qatar National Research Fund (a member of the Qatar Foundation) [NPRP8-425-1-087] | |
dc.rights | embargoedAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | CrystEngComm | |
dc.title | Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations | |
dc.type | article | |
dc.rights.license | BY-NC-ND | |
dcterms.abstract | Вељковић, Душан Ж.; Благојевић, Јелена П.; Зарић, Снежана; | |
dc.citation.volume | 19 | |
dc.citation.issue | 1 | |
dc.citation.spage | 40 | |
dc.citation.epage | 46 | |
dc.identifier.wos | 000392451600007 | |
dc.identifier.doi | 10.1039/c6ce02045c | |
dc.citation.rank | M21 | |
dc.description.other | This is the peer-reviewed version of the following article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between HydrogenBridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. [https://doi.org/10.1039/c6ce02045c] | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3247] | |
dc.type.version | acceptedVersion | |
dc.identifier.scopus | 2-s2.0-85007086454 | |
dc.identifier.fulltext | https://cherry.chem.bg.ac.rs/bitstream/id/8083/blagojevic2016.pdf |