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dc.creatorPetrović, Predrag V.
dc.creatorJanjić, Goran
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-01-30T17:42:29Z
dc.date.available2019-01-30T17:42:29Z
dc.date.issued2014
dc.identifier.issn1528-7483
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1573
dc.description.abstractStacking interactions between square-planar metal complexes containing bipyridine ligands (bipy) were studied by analyzing data in the Cambridge Structural Database (CSD) and by density functional theory (DFT) calculations. In most of the crystal structures, two bipy complexes were head-to-tail oriented. On the basis of the data from CSD, we classified the overlaps of bipy complexes into six types. The types were defined by values of geometrical parameters, and the interactions of the same type have very similar overlap geometries. The most frequent are the structures with quite large overlap area including chelate rings and pyridine fragments. The overlap is often influenced by ligands coordinated at the third and fourth coordinating positions or by molecules (ions) from the environment in the crystal structure. The interaction energies of all types of overlap were calculated on model systems using the DFT (TPSS-D3) method. The strongest calculated interaction has an energy of 31.66 kcal/mol and large area of overlap. By decreasing the overlap area, the strength of interactions decreases. The weakest calculated interaction has an energy of 7.26 kcal/mol and the small overlap area of pyridine fragments. These results presenting the geometries and energies of stacking interactions can be very important for various molecular systems.en
dc.publisherAmer Chemical Soc, Washington
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.rightsrestrictedAccess
dc.sourceCrystal Growth & Design
dc.titleStacking Interactions between Square-Planar Metal Complexes with 2,2'-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculationsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗарић, Снежана Д.; Петровиц, Предраг В; Јањић, Горан;
dc.citation.volume14
dc.citation.issue8
dc.citation.spage3880
dc.citation.epage3889
dc.citation.other14(8): 3880-3889
dc.citation.rankaM21
dc.identifier.doi10.1021/cg500447h
dc.identifier.rcubConv_3189
dc.identifier.scopus2-s2.0-84905686597
dc.identifier.wos000340080400024
dc.type.versionpublishedVersion


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