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dc.creatorSredojević, Dušan
dc.creatorPetrović, Predrag V.
dc.creatorJanjić, Goran
dc.creatorBrothers, Edward N
dc.creatorHall, Michael B
dc.creatorZarić, Snežana D.
dc.date.accessioned2019-01-30T17:51:19Z
dc.date.available2019-01-30T17:51:19Z
dc.date.issued2016
dc.identifier.issn1610-2940
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1998
dc.description.abstractThe strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)(2)bipy](2) (M=Ni, Pd, Pt), was calculated using the omega B97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol(-1). The energies for similar geometries of palladiumand nickel complexes are -34.60 and -32.45 kcal mol(-1). These energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules.en
dc.publisherSpringer, New York
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationQatar National Research Fund under NPRP Grant [05-318-1-063]
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectBipy complexesen
dc.subjectDFT calculationsen
dc.subjectInteraction energyen
dc.subjectStacking interactionsen
dc.titleThe stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactionsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractХалл, Мицхаел Б; Јањић, Горан; Зарић, Снежана Д.; Средојевиц, Дусан Н; Бротхерс, Едwард Н; Петровиц, Предраг В;
dc.citation.volume22
dc.citation.issue1
dc.citation.other22(1):
dc.citation.rankM22
dc.identifier.pmid26757913
dc.identifier.doi10.1007/s00894-015-2888-6
dc.identifier.rcubConv_3483
dc.identifier.scopus2-s2.0-84954419702
dc.identifier.wos000369312100030
dc.type.versionpublishedVersion


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