dc.contributor.author |
Barceló-Oliver, M.
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dc.contributor.author |
Baquero, B.
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dc.contributor.author |
Bauzà, A.
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dc.contributor.author |
García-Raso, A.
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dc.contributor.author |
Terrón, A.
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dc.contributor.author |
Mata, I.
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dc.contributor.author |
Molins, E.
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dc.contributor.author |
Frontera, A.
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dc.date.accessioned |
2020-05-05T06:02:01Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/152219 |
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dc.description.abstract |
[eng] In this paper we report the synthesis of N1-hexylthymine (1), N1-hexylcytosine (2), N1-hexylcytosine hydrobromide (3) and [(N1-hexylcytosinium)·(N1-hexylcytosine)]2·[Cl2Hg(μ-Cl)2HgCl2] (4) (the hemiprotonated form of the N1-hexylcytosine forming a CHC+ pair with carbonyl-amino symmetric and N3-N3 recognitions) and X-ray characterization of compounds 1, 3 and 4. In the solid state, N1-hexylthymine 1 follows exactly the same behaviour as N1-hexyluracil. In addition to strong hydrogen bonding interactions, various weak forces, i.e. C-H/π, carbonyl-carbonyl (C[double bond, length as m-dash]O⋯C[double bond, length as m-dash]O) and anion-π interactions (between the bromide and N1 of cytosine in 3), play a key role in stabilizing the 3D architectures of the compounds. The theoretical calculations allow estimation of the strength of these contacts and how they influence each other. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1039/c2ce25580d |
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dc.relation.ispartof |
Crystengcomm, 2012, vol. 2012, num. 14, p. 5777-5784 |
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dc.rights |
(c) Barceló-Oliver, M. et al., 2012 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
Experimental and theoretical study of thymine and cytosine derivatives: the crucial role of weak noncovalent interactions |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/acceptedVersion |
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dc.date.updated |
2020-05-05T06:02:01Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2026-12-31 |
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dc.embargo |
2026-12-31 |
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dc.subject.keywords |
thymine |
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dc.subject.keywords |
metal complexes |
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dc.subject.keywords |
cytosine |
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dc.subject.keywords |
anion-pi interaction |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
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dc.identifier.doi |
https://doi.org/10.1039/c2ce25580d |
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