摘要
利用从头计算方法研究了6种金属酞菁MPc(M=Zn2+、Cu2 +、Ni2+、Co2+、Fe2+、Mn2+)。得到了它们的基态能量,基态自旋多重度,分子轨道组成与能级,电荷分布与键序。其中,自旋多重度的计算结果与实验相符。中心离子d轨道参与HOMO、LUMO构成的程度可以解释各MPc光敏活性不同的实验现象。
Ab initio calculations on some metal phthalocyanines MPc( M=Zn2+, Cu2+, Ni2+, Co2+, Fe2+, Mn2+) have been carried out. The total energies, spin multiplicities, charge distribution, bond orders, the front molecular orbital compositions and orbital energies have been obtained. The results about spin multiplicities are in agreement with the experimental value. The differences in photosensitivity between MPcs can be explained by the different contribution of d orbital of central ions to HOMO or LUMO.
基金
国家教育部骨干教师资助计划
福建省自然科学基金(C001004)
