dc.creator | Blagojević Filipović, Jelena P. | |
dc.creator | Hall, Michael B. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2019-11-15T13:19:01Z | |
dc.date.available | 2019-11-15T13:19:01Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1528-7483 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3670 | |
dc.description.abstract | Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. High-level quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to -4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (-4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (-2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term. | |
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 and Design | |
dc.subject | Dispersions | |
dc.subject | Benzene molecules | |
dc.subject | Symmetry adapted perturbation theory | |
dc.subject | Quantum chemistry | |
dc.title | Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations | |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Халл, Мицхаел Б.; Благојевић Филиповић, Јелена П.; Зарић, Снежана; | |
dc.citation.volume | 19 | |
dc.citation.issue | 10 | |
dc.citation.spage | 5619 | |
dc.citation.epage | 5628 | |
dc.identifier.wos | 000489001700021 | |
dc.identifier.doi | 10.1021/acs.cgd.9b00589 | |
dc.citation.rank | M21~ | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-85073214118 | |