关键词: 能带结构, 导电性, 晶体轨道, 卟啉, 酞菁, 四氮卟吩

In this paper a new basis set of atomic orbitals with Bloch functions of inter-ring and intra-ring is built. The new energy band program for One-D macrocyclic molecular crystal with Cn symmetry was designed by use for the first time. the energy band structures of phthalocyanine (Pc), tetrazaporphin (TAP), tetrabenzoporphyrin (TBP) and tetraphenylporphyrin (TPP) compounds are calculated. The fact that the properties of conductance for porphin compound is not as good as that for phthalocyanine is explained well. The energy bands of PcCu and PcMn are calculated. The difference of the energy band and the crystal orbitals between Pc and Pc' (the simplest model) are discussed.

Key words: BAND STRUCTURES, ELECTRICAL CONDUCTIVITY, CRYSTAL ORBIT, PORPHYRIN, PHTHALOCYANIN (=PHTHALOCYANINE), TETRAZAPORPHIN (=PORPHRAZINE)