Geometry and electronic structure of metal free porphyrazine, phthalocyanine and naphthalocyanine as well as their magnesium complexes

A theoretical investigation of the fully optimized geometries and electronic structures of metal free porphyrazine, phthalocyanine and naphthalocyanine as well as their magnesium derivatives based on density functional theory has been conducted. The optimized geometry at density functional theory level for naphthalocyanine is reported for the first time. A comparison between the different molecules for the geometry, molecular orbital and atom charge is made. The substituent effect of extended π-electron conjugation on the molecular structure of these compounds is discussed.