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Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves
dc.creator | Malenov, Dušan P. | |
dc.creator | Ninković, Dragan | |
dc.creator | Sredojević, Dušan N. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2018-11-22T00:28:50Z | |
dc.date.available | 2018-11-22T00:28:50Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 1439-4235 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/1830 | |
dc.description.abstract | Accurate values for the energies of stacking interactions of nickel-and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the omega B97xD/def2-TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] chelates stacking with benzene are -6.39 and -4.77 kcal mol(-1), respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions. | en |
dc.publisher | Wiley-V C H Verlag Gmbh, Weinheim | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.relation | Qatar Foundation for Education, Science and Community Development | |
dc.rights | restrictedAccess | |
dc.source | Chemphyschem | |
dc.subject | benzene | en |
dc.subject | computational chemistry | en |
dc.subject | electrostatic potential | en |
dc.subject | metal chelates | en |
dc.subject | stacking interactions | en |
dc.title | Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Средојевиц, Дусан Н.; Зарић, Снежана; Нинковић, Драган; Маленов, Душан; | |
dc.citation.volume | 15 | |
dc.citation.issue | 12 | |
dc.citation.spage | 2458 | |
dc.citation.epage | 2461 | |
dc.identifier.wos | 000340480600007 | |
dc.identifier.doi | 10.1002/cphc.201402114 | |
dc.citation.other | 15(12): 2458-2461 | |
dc.citation.rank | M21 | |
dc.identifier.pmid | 24980266 | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-84906094111 |