dc.contributor.author |
Estarellas Martín, Carolina
|
|
dc.contributor.author |
Quiñonero Santiago, David
|
|
dc.contributor.author |
Frontera Beccaria, Antonio
|
|
dc.contributor.author |
Ballester Balaguer, Pablo José
|
|
dc.contributor.author |
Morey Salvà, Jeroni
|
|
dc.contributor.author |
Costa Torres, Antonio
|
|
dc.contributor.author |
Deyà Serra, Pere Maria
|
|
dc.date.accessioned |
2018-09-25T07:54:39Z |
|
dc.identifier.uri |
http://hdl.handle.net/11201/147636 |
|
dc.description.abstract |
[eng] Several complexes of fluorine-substituted phthallic acid anhydrides with chloride anion have been optimized at the RI-MP2(full)/6-31++G** level of theory. The presence of fluorine atoms attached to the aromatic ring increases the acidity of the aromatic hydrogen atoms. The dual ó/ð-binding affinity of title compounds have been studied by means of ab initio and molecular interaction potential with polarization (MIPp) calculations and Bader's theory of "atoms-in-molecules". |
|
dc.format |
application/pdf |
|
dc.relation.isformatof |
Versió postprint del document publicat a: https://doi.org/10.1021/jp710572f |
|
dc.relation.ispartof |
Journal of Physical Chemistry A, 2008, vol. 112, num. 7, p. 1622-1626 |
|
dc.subject.classification |
54 - Química |
|
dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
|
dc.title |
MP2 study of the dual sigma/pi anion-binding affinity of fluorinated phthallic acid anhydrides |
|
dc.type |
info:eu-repo/semantics/article |
|
dc.type |
info:eu-repo/semantics/acceptedVersion |
|
dc.date.updated |
2018-09-25T07:54:39Z |
|
dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
|
dc.embargo |
2075-01-01 |
|
dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
|
dc.identifier.doi |
https://doi.org/10.1021/jp710572f |
|