dc.contributor.author |
Ballester Balaguer, Pablo José
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dc.contributor.author |
Costa Torres, Antonio
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dc.contributor.author |
Deyà Serra, Pere Maria
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dc.contributor.author |
Frontera Beccaria, Antonio
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dc.contributor.author |
Gomila Ribas, Rosa Maria
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dc.contributor.author |
Oliva, Ana I.
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dc.contributor.author |
Hunter, Christopher A.
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dc.date.accessioned |
2018-10-26T12:14:49Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/148292 |
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dc.description.abstract |
[eng] In this manuscript, we report an ab initio theoretical study (RI-MP2/aug-cc-pVDZ) that deals with the effect of having different electron acceptor molecules interacting with the aromatic moiety (s-triazine) on the anion-p interaction strength. Depending on the type and number of interacting molecules, a wide range of complexation energies can be obtained, and therefore, a tuning of the interaction strength can be adjusted. In addition, cooperativity effects between the anion-p and a variety of other noncovalent and convalent interactions are analyzed and compared. We have used Bader's theory of ''atoms-inmolecules'' to demonstrate that the electron density computed at the bond critical point that emerges upon complexation can be used not only as a measure of bond order but also as a measure of cooperativity and interplay between the noncovalent interactions that coexist in the same complex. |
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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/ja060608t |
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dc.relation.ispartof |
Journal of the American Chemical Society, 2006, vol. 128, num. 16, p. 5560-5569 |
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dc.rights |
(c) American Chemical Society , 2006 |
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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 |
DABCO-induced Self-assembly of a tris-Porphyrin Double Decker Cage: Thermodynamic Characterization and Guest Recognition |
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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 |
2018-10-26T12:14:49Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
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dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
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dc.identifier.doi |
https://doi.org/10.1021/ja060608t |
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