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dc.creatorBlagojevic, Jelena P
dc.creatorJanjić, Goran
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-01-30T17:51:27Z
dc.date.available2019-01-30T17:51:27Z
dc.date.issued2016
dc.identifier.issn2073-4352
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2005
dc.description.abstractSaturated acyclic four-atom groups closed with a classic intramolecular hydrogen bond, generating planar five-membered rings (hydrogen-bridged quasi-rings), in which at least one of the ring atoms is bonded to other non-ring atoms that are not in the ring plane and, thus, capable to form intermolecular interactions, were studied in this work, in order to find the preferred mutual positions of these species in crystals and evaluate strength of intermolecular interactions. We studied parallel interactions of these rings by analysing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. The rings can have one hydrogen atom out of the ring plane that can form hydrogen bonds between two parallel rings. Hence, in these systems with parallel rings, two types of hydrogen bonds can be present, one in the ring, and the other one between two parallel rings. The CSD search showed that 27% of the rings in the crystal structures form parallel interactions. The calculations at very accurate CCSD(T)/CBS level revealed strong interactions, in model systems of thiosemicarbazide, semicarbazide and glycolamide dimers the energies are -9.68, -7.12 and -4.25 kcal/mol. The hydrogen bonds between rings, as well as dispersion interactions contribute to the strong interaction energies.en
dc.publisherMdpi Ag, Basel
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationQatar Foundation for Education, Science and Community Development
dc.rightsopenAccess
dc.sourceCrystals
dc.subjecthydrogen-bridged ringsen
dc.subjecthydrogen bondsen
dc.subjectstackingen
dc.titleVery Strong Parallel Interactions Between Two Saturated Acyclic Groups Closed with Intramolecular Hydrogen Bonds Forming Hydrogen-Bridged Ringsen
dc.typearticle
dc.rights.licenseBY
dcterms.abstractЈањић, Горан; Зарић, Снежана Д.; Благојевиц, Јелена П;
dc.citation.volume6
dc.citation.issue4
dc.citation.other6(4):
dc.citation.rankM23
dc.identifier.doi10.3390/cryst6040034
dc.identifier.rcubConv_3528
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/8436/2003.pdf
dc.identifier.scopus2-s2.0-84962393721
dc.identifier.wos000375231700003
dc.type.versionpublishedVersion


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