dc.contributor.author |
Escudero, Daniel
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|
dc.contributor.author |
Estarellas Martín, Carolina
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|
dc.contributor.author |
Frontera Beccaria, Antonio
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dc.contributor.author |
Quiñonero Santiago, David
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dc.contributor.author |
Deyà Serra, Pere Maria
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dc.date.accessioned |
2018-09-25T10:55:33Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/147657 |
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dc.description.abstract |
[eng] The T-shaped aromatic non-covalent interaction involving pyridine and benzene rings is studied by means of RI-MP2/aug-cc-pVTZ ab initio calculations. They indicate that the participation of the nitrogen atom of pyridine in a variety of interactions or bonding (coordinated to a metal, hydrogen bonding, Noxide derivative or protonation) affects the edge-to-face aromatic interaction with benzene. This long distance effect has been studied using the 'atoms-in-molecules' theory and the Molecular Interaction Potential with polarization (MIPp) partition scheme. Experimental evidence for such interactions has been obtained from the Cambridge Structural Database. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2008.12.007 |
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dc.relation.ispartof |
Chemical Physics Letters, 2009, vol. 468, p. 280-285 |
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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 |
Theoretical and Crystallographic Study of edge-to-face aromatic interactions between pyridine moieties and benzene |
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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 |
2018-09-25T10:55:33Z |
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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/10.1016/j.cplett.2008.12.007 |
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