dc.contributor.author |
García-Raso, Ángel |
|
dc.contributor.author |
Albertí Aguiló, Francisca M. |
|
dc.contributor.author |
Fiol Arbós, Juan Jesús |
|
dc.contributor.author |
Tasada Lozano, Andrés |
|
dc.contributor.author |
Barceló Oliver, Miquel |
|
dc.contributor.author |
Molins, Elies |
|
dc.contributor.author |
Escudero, Daniel |
|
dc.contributor.author |
Frontera Beccaria, Antonio |
|
dc.contributor.author |
Quiñonero Santiago, David |
|
dc.contributor.author |
Deyà Serra, Pere Maria |
|
dc.date.accessioned |
2018-10-08T12:17:18Z |
|
dc.identifier.uri |
http://hdl.handle.net/11201/147996 |
|
dc.description.abstract |
[eng] In this manuscript we report a high-level ab initio study of anion-ð interactions involving N9-methyl-adenine, N6- methyl-adenine, N9-methyl-hypoxanthine, a dimer of N9-methyl-adenine, and N9,N9¢-trimethylene-bisadenine. DNA bases like adenine are electron-deficient arenes that are well suited for interacting favorably with anions. We demonstrate that these compounds are able to interact favorably with anions. N9-Methyl-adenine, N6-methyl-adenine, and the dimer of N9-methyl-adenine interact with the anion via the six-membered ring more strongly than adenine due to cooperativity effects between the noncovalent ð-ð and anion-ð interactions. This pattern, i.e., coexistence of ð-ð and anion-ð bonding, is observed experimentally in the solid state. Finally, we report the solid-state characterization of two new compounds N6,N6¢-dimethylene-bisadenine hydrochloride and an outer-sphere complex of protonated N9,N9¢-trimethylene-bishypoxanthine with zinc tetrachloride anion, that exhibit interesting anion-ð interactions. They are in strong agreement with high-level theoretical calculations. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1021/ic701555n |
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dc.relation.ispartof |
Inorganic Chemistry, 2007, vol. 46, num. 25, p. 10724-10735 |
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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 |
Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study. |
|
dc.type |
info:eu-repo/semantics/article |
|
dc.type |
info:eu-repo/semantics/acceptedVersion |
|
dc.date.updated |
2018-10-08T12:17:19Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
|
dc.embargo |
2075-01-01 |
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dc.subject.keywords |
Noncovalent Interactions |
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dc.subject.keywords |
Ab initio calculations |
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dc.subject.keywords |
Pi interactions |
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dc.subject.keywords |
Molecular Recognition |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
|
dc.identifier.doi |
https://doi.org/10.1021/ic701555n |
|