Applicability of the H 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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Authors: | Rosa M Gomila Antonio Frontera David Quiñonero Antonio Costa |
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Institution: | a Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa, km 7.5 07122 Palma de Mallorca, Spain b Institut Català d’Investigació Química (ICIQ), Avgda. Països Catalans, s/n. 43007 Tarragona, Spain |
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Abstract: | Several porphyrin dimers have been newly designed and synthesized to construct assemblies with 1,4-diazabicyclo2.2.2]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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Keywords: | Porphyrin Ab initio calculations NMR chemical shifts |
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