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CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings
dc.creator | Milčić, Miloš K. | |
dc.creator | Medaković, Vesna | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2018-11-22T00:10:07Z | |
dc.date.available | 2018-11-22T00:10:07Z | |
dc.date.issued | 2006 | |
dc.identifier.issn | 0020-1693 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/805 | |
dc.description.abstract | The calculations have been done for CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring. The results show that there is an attractive electrostatic interaction, while dispersion component is a major source of attractive interacting energies. The interaction was compared with CH/pi, interaction between two benzene rings. The comparison shows that two interactions are quite similar, enabling to estimate the energy of CH/pi interaction with pi-system of Ni(II)-acetylacetonato chelate ring to be about 10.5 kJ/mol. The results indicate that CH/pi interactions of chelate ring in various molecular systems can be as important as CH/pi interactions of phenyl ring. (c) 2006 Elsevier B.V. All rights reserved. | en |
dc.publisher | Elsevier Science Sa, Lausanne | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142037/RS// | |
dc.rights | restrictedAccess | |
dc.source | Inorganica Chimica Acta | |
dc.subject | CH/pi interaction | en |
dc.subject | DFT | en |
dc.subject | MP2 | en |
dc.subject | chelate | en |
dc.title | CH/pi interactions of pi-system of acetylacetonato chelate ring: Comparison of CH/pi interactions of Ni(II)-acetylacetonato chelate and benzene rings | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Милчић, Милош; Медаковић, Весна; Зарић, Снежана; | |
dc.citation.volume | 359 | |
dc.citation.issue | 13 | |
dc.citation.spage | 4427 | |
dc.citation.epage | 4430 | |
dc.identifier.wos | 000240862000037 | |
dc.identifier.doi | 10.1016/j.ica.2006.06.022 | |
dc.citation.other | 359(13): 4427-4430 | |
dc.citation.rank | M22 | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-33748175511 |