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The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion
dc.creator | Vojislavljevic, Dubravka Z. | |
dc.creator | Janjić, Goran | |
dc.creator | Ninković, Dragan B. | |
dc.creator | Kapor, Agnes | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2019-01-30T17:36:20Z | |
dc.date.available | 2019-01-30T17:36:20Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 1466-8033 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1282 | |
dc.description.abstract | The interactions between water molecules (non-coordinating and coordinating) and aromatic rings were studied by analyzing data in the Cambridge Structural Database and by quantum chemical calculations. The results show the influence of water coordination to a metal ion; interactions of coordinating water are stronger. The MP2/def2-QZVP interaction energies of non-coordinating water and neutral aqua complexes [ScCl3(H2O)(3)], [ZnCl2(H2O)(4)], [CdCl2(H2O)(4)], and [ZnCl2(H2O)(2)] with benzene molecule are -3.36, -5.10, -5.43, -6.86, and -5.14 kcal mol(-1), respectively. Interactions of charged aqua complexes [ZnCl(H2O)(5)](+) and [Zn(H2O)(6)](2+) are stronger, -9.69 and -13.96 kcal mol(-1), respectively. The calculations also reveal strong long-range interactions: at the distance of 3.0 angstrom the interaction energies of neutral complexes are in the range of -4.11 to -4.91 kcal mol(-1), while interaction energies of charged complexes are -6.37 and -10.76 kcal mol(-1). | en |
dc.publisher | Royal Soc Chemistry, Cambridge | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | |
dc.relation | Alexander von Humboldt Foundation (Germany) | |
dc.rights | restrictedAccess | |
dc.source | Crystengcomm | |
dc.title | The influence of water molecule coordination onto the water-aromatic interaction. Strong interactions of water coordinating to a metal ion | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Војислављевиц, Дубравка З.; Капор, Aгнес; Зарић, Снежана Д.; Нинковиц, Драган Б.; Јањић, Горан; | |
dc.citation.volume | 15 | |
dc.citation.issue | 11 | |
dc.citation.spage | 2099 | |
dc.citation.epage | 2105 | |
dc.citation.other | 15(11): 2099-2105 | |
dc.citation.rank | M21 | |
dc.identifier.doi | 10.1039/c2ce25621e | |
dc.identifier.scopus | 2-s2.0-84874132632 | |
dc.identifier.wos | 000315163800012 | |
dc.type.version | publishedVersion |