dc.contributor.author |
Garau Rosselló, Carolina
|
|
dc.contributor.author |
Frontera Beccaria, Antonio
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|
dc.contributor.author |
Quiñonero Santiago, David
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|
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.date.accessioned |
2018-09-25T09:35:30Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/147637 |
|
dc.description.abstract |
[eng] Several complexes of benzene with cations and hexafluorobenzene with anions have been optimized at the MP2/6-31++G**, B3LYP/6-31++G** and HF/6-31++G** levels of theory. Different aspects of the cation-p interaction have been compared to those of anion-p, including changes in the aromaticity of the ring upon complexation, charge-transfer effects using the Merz-Kollman charges and the contribution of dispersion energies by comparing the complexation energies computed at the B3LYP and MP2 levels of theory. |
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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.2004.05.049 |
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dc.relation.ispartof |
Chemical Physics Letters, 2004, vol. 392, p. 85-89 |
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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 |
Cation-pi versus anion-pi interactions: a comparative ab initio study based on energetic, electron charge density and aromatic features |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/acceptedVersion |
|
dc.date.updated |
2018-09-25T09:35:30Z |
|
dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
|
dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
|
dc.identifier.doi |
https://doi.org/10.1016/j.cplett.2004.05.049 |
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