J. Porphyrins Phthalocyanines 14, 630-638 (2010)

DOI: 10.1142/S1088424610002409

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

A 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.