dc.contributor.author |
Gomila Ribas, Rosa María
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dc.contributor.author |
Garau Rosselló, 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 |
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 |
2018-10-09T10:54:26Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/148009 |
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dc.description.abstract |
[eng] Several porphyrin dimers have been newly designed and synthesized to construct assemblies with 1,4-diazabicyclo[ 2.2.2]octane (DABCO) as a bidentate binding ligand. Semi empirical (AM1) and ab initio calculations have been used to study the assemblies generated by the organization of dimers and DABCO, including the computation of 1H NMR complexation-induced chemical shifts using the ab initio/GIAO methodology. The diagnostic capacity of the theoretical method has been applied to explain experimental results and geometrical features of the complexes. |
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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.tetlet.2004.10.112 |
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dc.relation.ispartof |
Tetrahedron Letters, 2004, vol. 45, p. 9387-9391 |
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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 |
Applicability of the 1H NMR Chemical Shifts Computed by the ab initio/GIAO-HF Methodology to the Study of Geometrical Features of Zn-Porphyrin Dimers. |
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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 |
2018-10-09T10:54:26Z |
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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.tetlet.2004.10.112 |
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