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Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements
dc.creator | Malenov, Dušan P. | |
dc.creator | Dragelj, Jovan Lj | |
dc.creator | Janjić, Goran | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2019-01-30T17:48:50Z | |
dc.date.available | 2019-01-30T17:48:50Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1528-7483 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1877 | |
dc.description.abstract | Stacking 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.publisher | American Chemical Society (ACS) | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.rights | restrictedAccess | |
dc.source | Crystal Growth & Design | |
dc.title | Coordinating Benzenes Stack Stronger than Noncoordinating Benzenes, even at Large Horizontal Displacements | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Зарић, Снежана Д.; Маленов, Дусан П; Драгељ, Јован Љ; Јањић, Горан; | |
dc.citation.volume | 16 | |
dc.citation.issue | 8 | |
dc.citation.spage | 4169 | |
dc.citation.epage | 4172 | |
dc.citation.other | 16(8): 4169-4172 | |
dc.citation.rank | aM21 | |
dc.identifier.doi | 10.1021/acs.cgd.5b01514 | |
dc.identifier.scopus | 2-s2.0-84982732992 | |
dc.identifier.wos | 000380968200002 | |
dc.type.version | publishedVersion |