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dc.creatorKeškić, Tanja
dc.creatorČobeljić, Božidar
dc.creatorGruden, Maja
dc.creatorAnđelković, Katarina
dc.creatorPevec, Andrej
dc.creatorTurel, Iztok
dc.creatorRadanović, Dušanka
dc.creatorZlatar, Matija
dc.date.accessioned2019-07-25T22:02:04Z
dc.date.available2020-07-15
dc.date.issued2019
dc.identifier.issn1528-7483
dc.identifier.issn1528-7505
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3047
dc.description.abstractIn solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the central metal ion or they belong to the outer sphere of a complex. The nature of bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, and ClO4– is investigated by the combined crystallographic and computational study. It is shown that the synergy between the crystal structure determination and computational chemistry allows identification of all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), and [Cu2L2Cl2](BF4)2 (3) with the same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized and characterized by single crystal X-ray diffraction methods and compared to the previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interaction index analysis, independent gradient model, and the quantum theory of atoms in molecules are performed on the X-ray structures of these four complexes. The results revealed that in 1, 2, and 4, BF4–, NO3–, and ClO4– are weakly, but directly coordinated to the Cu(II) with bonds having high electrostatic character. In 3, BF4– is the counter-anion, electrostatically bonded to the L. Furthermore, the present analysis rationalized the fact that only complex 3 is binuclear with bridging Cl– ions.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//
dc.relationSlovenian Research Agency (P-0175)
dc.relation.isversionofhttps://doi.org/10.1021/acs.cgd.9b00760
dc.relation.isversionofhttps://cer.ihtm.bg.ac.rs/handle/123456789/3051
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4460
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4461
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4462
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4463
dc.rightsembargoedAccess
dc.sourceCrystal Growth & Designen
dc.subjectDFT
dc.subjectX-ray
dc.subjectnon-covalent interactions
dc.subjectEnergy Decomposition Analysis
dc.subjectcoordination chemistry
dc.subjectchemical bonding
dc.subjectcoordination bonds
dc.subjectcounter-ions
dc.subjectdimers
dc.subjectnon-covalent interaction index analysis
dc.subjectindependent gradient model
dc.titleWhat Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?en
dc.typearticleen
dc.rights.licenseBY-NC-ND
dcterms.abstractГруден, Маја; Чобељић, Божидар; Aнђелковић, Катарина; Певец, Aндреј; Турел, Изток; Радановић, Душанка; Златар, Матија; Кешкић, Тања;
dc.rights.holderAmerican Chemical Society (ACS)
dc.citation.rankM21~
dc.description.otherThis is the peer-reviewed, authors’ version of the article: Keškić, T., Čobeljić, B., Gruden, M., Anđelković, K., Pevec, A., Turel, I., Radanović, D.,& Zlatar, M. (2019). What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?. Crystal Growth & Design, American Chemical Society (ACS)., 19, 4810-4821. [https://doi.org/10.1021/acs.cgd.9b00760]
dc.description.otherThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://doi.org/10.1021/acs.cgd.9b00760]
dc.description.otherThe published version: [https://cer.ihtm.bg.ac.rs/handle/123456789/3051]
dc.description.otherSupporting information: [https://cer.ihtm.bg.ac.rs/handle/123456789/4460]
dc.description.otherCrystallographic data (CCDC 1917721): [https://cer.ihtm.bg.ac.rs/handle/123456789/4461]
dc.description.otherCrystallographic data (CCDC 1917722): [https://cer.ihtm.bg.ac.rs/handle/123456789/4462]
dc.description.otherCrystallographic data (CCDC 1917723): [https://cer.ihtm.bg.ac.rs/handle/123456789/4463]
dc.identifier.doi10.1021/acs.cgd.9b00760
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/7565/acs.cgd.9b00760.pdf
dc.identifier.scopus2-s2.0-85070665532
dc.identifier.wos000480499600066
dc.type.versionacceptedVersion


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