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dc.creatorBlagojević Filipović, Jelena P.
dc.creatorHall, Michael B.
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-11-15T13:19:01Z
dc.date.available2019-11-15T13:19:01Z
dc.date.issued2019
dc.identifier.issn1528-7483
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/3670
dc.description.abstractStacking 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.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.rightsrestrictedAccess
dc.sourceCrystal Growth and Design
dc.subjectDispersions
dc.subjectBenzene molecules
dc.subjectSymmetry adapted perturbation theory
dc.subjectQuantum chemistry
dc.titleStacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations
dc.typearticle
dc.rights.licenseARR
dcterms.abstractХалл, Мицхаел Б.; Благојевић Филиповић, Јелена П.; Зарић, Снежана;
dc.citation.volume19
dc.citation.issue10
dc.citation.spage5619
dc.citation.epage5628
dc.identifier.wos000489001700021
dc.identifier.doi10.1021/acs.cgd.9b00589
dc.citation.rankM21~
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-85073214118


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