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dc.creatorMalenov, Dušan P.
dc.creatorDragelj, Jovan Lj
dc.creatorJanjić, Goran V.
dc.creatorZarić, Snežana D.
dc.date.accessioned2018-11-22T00:36:24Z
dc.date.available2018-11-22T00:36:24Z
dc.date.issued2016
dc.identifier.issn1528-7483
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/2287
dc.description.abstractStacking interactions between two benzene molecules that coordinate transition metal ions within organometallic sandwich and half-sandwich compounds were investigated by performing Cambridge Structural Database (CSD) search and DFT-D calculations. Calculations of interaction energies revealed that stacking interactions between coordinating benzenes of sandwich (-3.69 kcal/mol) and half-sandwich compounds (-3.29 kcal/mol) are significantly stronger than the stacking interaction between noncoordinating benzenes (-2.7 kcal/mol). At large horizontal displacements (offset r = 5.0 angstrom), these sandwich parallel to sandwich interactions are remarkably strong (-3.03 kcal/mol)) while half-sandwich parallel to half-sandwich interactions are significantly weaker (-1.27 kcal/mol). The results of calculations are in good agreement with the data in the crystal structures from the CSD, where 76% of sandwich parallel to sandwich contacts have large horizontal displacements, which is significantly more than 46% of half-sandwich parallel to half-sandwich contacts arranged in this fashion. The study provides valuable information about interactions of aromatic molecules relevant to crystal engineering, materials design, and molecular recognition.en
dc.publisherAmer Chemical Soc, Washington
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.rightsrestrictedAccess
dc.sourceCrystal Growth and Design
dc.titleCoordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacementsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗарић, Снежана; Драгељ, Јован Љ; Јањиц, Горан В.; Маленов, Душан;
dc.citation.volume16
dc.citation.issue8
dc.citation.spage4169
dc.citation.epage4172
dc.identifier.wos000380968200002
dc.identifier.doi10.1021/acs.cgd.5b01514
dc.citation.other16(8): 4169-4172
dc.citation.rankM21
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3426]
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84982732992
dc.identifier.rcubKon_3103


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