Portal de Periódicos da CAPES

Inter-ring overlap integrals in dimer complexes of phthalocyanines and porphyrins

1990; Elsevier BV; Volume: 166; Issue: 5-6 Linguagem: Inglês

10.1016/0009-2614(90)87158-n

1873-4448

Hideo Konami, Masahiro Hatano, Akio Tajiri,

Organic Chemistry Cycloaddition Reactions

Overlap integrals of phthalocanine (Pc) and porphyrin (Pp) dimers were calculated on changing the distance and rotation angle between two macrocycles. The HOMOs of Pc2− and Pp2− are both a1u and were found to give large overlap integrals. The origin of this strong overlap was clarified by a comparison between the four-orbital model and the perimeter model.