Experimental and theoretical studies on the coordination chemistry of the N1-hexyl substituted pyrimidines (uracil, 5-fluorouracil and cytosine).

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dc.contributor.author Barceló Oliver, Miquel
dc.contributor.author Baquero, Beatriz Adriana
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author García Raso, Ángel
dc.contributor.author Terrón Homar, Ángel
dc.contributor.author Mata, Ignasi
dc.contributor.author Molins, Elies
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Vich, Roberto
dc.date.accessioned 2018-11-12T12:19:13Z
dc.identifier.uri http://hdl.handle.net/11201/148509
dc.description.abstract [eng] N1-hexyl substituted pyrimidines were shown to present solubility properties closer to the real bases than the commonly used methyl and ethyl derivatives, yielding to bi-layered structures in the solid state. The study of its coordination capabilities, mainly with Ag(I) and Hg(II), is presented in order to prove their reactivity. A series of coordination complexes, namely, [Hg(N1-hexyl-5-fluorouracilate)2]4¿6H2O (1), (Ag+)¿[Ag(N1-hexyl-5-fluorouracilate)2]<br> (2), [Ag(NO3)(N1-hexyluracil-κO4)4] (3), [ZnBr2(N1-hexylcytosine)2] (4), [CdBr2(N1-hexylcytosine)2] (5), [HgBr2(N1-hexylcytosine)2] (6) and [CoBr2(N1-hexylcytosine)2] (7), have been synthesized in good yields and X-ray characterized. The presence of the hexyl chains and the fluorine atoms causes the formation of interesting 3D arquitectures in the solid state. Their structures have been further characterized by infrared spectra (IR) and elemental analyses. In addition, DFT-D3 calculations are used to study interesting noncovalent interactions observed in the solid state, like fluorine-fluorine, fluorine<br> and hydrophobic interactions.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1039/C3DT32922D
dc.relation.ispartof Dalton Transactions, 2013, vol. 42, p. 7631-7642
dc.rights (c) Barceló Oliver, Miquel et al., 2013
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Experimental and theoretical studies on the coordination chemistry of the N1-hexyl substituted pyrimidines (uracil, 5-fluorouracil and cytosine).
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-11-12T12:19:13Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1039/C3DT32922D


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