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dc.creatorMalenov, Dušan P.
dc.creatorZarić, Snežana D.
dc.date.accessioned2021-03-24T12:47:27Z
dc.date.available2021-07-01
dc.date.issued2020
dc.identifier.issn1528-7483
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/4345
dc.description.abstractThe analysis of crystal structures deposited in the Cambridge Structural Database showed that indenyl ligands of transition metal complexes prefer to form stacking interactions with one of the three geometries: two of them (types 1 and 2) at small horizontal displacements and one (type 3) at large horizontal displacements. Density functional theory calculations on several model molecules showed that types 1 and 2 are minima at potential energy surfaces, with substantial interaction energies that surpass −8.0 kcal/mol. Type 3 has a small energy contribution (around −2.0 kcal/mol) to the stability of supramolecular structures; however, it is combined with simultaneous stronger stacking or aromatic C–H/π interactions. Stacking of indenyl ligands is significantly stronger than the stacking of corresponding cyclopentadienyl ligands (−3.0 kcal/mol), due to the larger size of the indenyl ligand. The strength of stacking interactions depends on the electrostatic potential surface of indenyl ligands, depending on the nature and number of the other ligands of the transition metal.
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//
dc.rightsembargoedAccess
dc.sourceCrystal Growth & Design
dc.subjectLigands
dc.subjectCrystal structure
dc.subjectAromatic compounds
dc.subjectElectrostatic potential
dc.subjectMathematical methods
dc.titleStacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study
dc.typearticleen
dc.rights.licenseBY-NC
dcterms.abstractМаленов, Душан П.; Зарић, Снежана Д.;
dc.citation.volume20
dc.citation.issue7
dc.citation.spage4491
dc.citation.epage4502
dc.identifier.wos000546699900031
dc.identifier.doi10.1021/acs.cgd.0c00303
dc.citation.rankM21~
dc.description.otherThis is the peer-reviewed version of the following article: Malenov, D. P.; Zarić, S. D. Stacking Interactions between Indenyl Ligands of Transition Metal Complexes: Crystallographic and Density Functional Study. Crystal Growth & Design 2020, 20 (7), 4491–4502. [https://doi.org/10.1021/acs.cgd.0c00303].
dc.type.versionacceptedVersion
dc.identifier.scopus2-s2.0-85085758185


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