Please use this identifier to cite or link to this item:
https://open.uns.ac.rs/handle/123456789/9053
DC Field | Value | Language |
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dc.contributor.author | Vojislavljević D. | en |
dc.contributor.author | Janjić G. | en |
dc.contributor.author | Ninković D. | en |
dc.contributor.author | Kapor A. | en |
dc.contributor.author | Zarić, Miroslav | en |
dc.date.accessioned | 2019-09-30T09:13:07Z | - |
dc.date.available | 2019-09-30T09:13:07Z | - |
dc.date.issued | 2013-03-21 | en |
dc.identifier.uri | https://open.uns.ac.rs/handle/123456789/9053 | - |
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(H 2O)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(H 2O)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 Å 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. © 2013 The Royal Society of Chemistry. | en |
dc.relation.ispartof | CrystEngComm | en |
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 | Journal/Magazine Article | en |
dc.identifier.doi | 10.1039/c2ce25621e | en |
dc.identifier.scopus | 2-s2.0-84874132632 | en |
dc.identifier.url | https://api.elsevier.com/content/abstract/scopus_id/84874132632 | en |
dc.relation.lastpage | 2105 | en |
dc.relation.firstpage | 2099 | en |
dc.relation.issue | 11 | en |
dc.relation.volume | 15 | en |
item.grantfulltext | none | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Naučne i umetničke publikacije |
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