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dc.creatorVojislavljevic-Vasilev, Dubravka Z
dc.creatorJanjić, Goran
dc.creatorMedaković, Vesna
dc.creatorBlagojevic, Jelena P
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-01-30T17:42:24Z
dc.date.available2019-01-30T17:42:24Z
dc.date.issued2014
dc.identifier.issn1439-4235
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1570
dc.description.abstractThe parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The CSD data show that water/aromatic contacts prefer parallel to OH/pi interactions, which indicates the importance of parallel interactions. The results reveal the influence of water coordination to a metal ion; the interactions of aqua complexes are stronger. Coordinated water molecules prefer a parallel-down orientation in which one O-H bond is parallel to the aromatic ring, whereas the other O-H bond points to the plane of the ring. The interactions of aqua complexes with parallel-down water/benzene orientation are as strong as the much better known OH/pi orientations. The strongest calculated interaction energy is -14.89 kcal mol(-1). The large number of parallel contacts in crystal structures and the quite strong interactions indicate the importance of parallel orientation in water/benzene interactions.en
dc.publisherWiley-V C H Verlag Gmbh, Weinheim
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.rightsrestrictedAccess
dc.sourceChemphyschem
dc.subjectab initio calculationsen
dc.subjectdata analysisen
dc.subjectparallel interactionsen
dc.subjectsupramolecular chemistryen
dc.subjectwater chemistryen
dc.titleParallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Wateren
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗарић, Снежана Д.; Војислављевиц-Василев, Дубравка З; Медаковиц, Весна Б; Благојевиц, Јелена П; Јањић, Горан;
dc.citation.volume15
dc.citation.issue11
dc.citation.spage2386
dc.citation.epage2396
dc.citation.other15(11): 2386-2396
dc.citation.rankM21
dc.identifier.pmid24840235
dc.identifier.doi10.1002/cphc.201402004
dc.identifier.rcubConv_3190
dc.identifier.scopus2-s2.0-84905026697
dc.identifier.wos000340175800026
dc.type.versionpublishedVersion


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