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A theoretical study of the conformation of meso-tetraphenylporphyrin (TPPH2), its anions, cations and metal complexes (Mg2+, Ca2+ and Zn2+)

AuthorsAlkorta, Ibon ; Elguero, José ; Silva, Artur M. S.; Tomé, A. C.
Issue Date2010
PublisherJohn Wiley & Sons
CitationJournal of Porphyrins and Phthalocyanines 14: 630- 638 (2010)
AbstractA theoretical study has been carried out on TPPH2 (both tautomers), its deprotonated and protonated forms, as well as complexes of TPP containing Mg2+, Ca2+ and Zn2+ ions. Two properties have been analyzed. The first one considers the conformation of the meso-phenyl rings and the deformation of the porphyrin macrocycle, the second one relates to the barriers of rotation of the meso-phenyl rings (atropisomerism). In the case of the Zn complex (ZnTPP), the coordination effects with the N3 of 1H-imidazole have been calculated. © 2010 World Scientific Publishing Company.
Identifiersdoi: 10.1142/S1088424610002409
issn: 1088-4246
e-issn: 1099-1409
Appears in Collections:(IQM) Artículos
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