【摘要】 用INDO方法研究了酞菁及其模型镥络合物的电子结构.结果表明:在酞菁中,八个氮原子和内圈的八个碳原子的π电子形成轮烯型结构,周围的苯环双键是比较独立的.在用四个乙烯双键代替四个苯环得到的模型化合物中,轮烯型π电子结构变化不大,因而可以用它来模拟酞菁,研究镥-酞菁络合物的电子结构.在模拟镥-酞菁络合物中,轮烯型电子结构仍然存在.镥的4f轨道是高度定域的,s,p,d轨道则主要构成低激发分子轨道.电荷转移跃迁可能是决定稀土-酞菁络合物的特异性质的重要因素.更多还原

【Abstract】 The electronic structure of the phthalocyanine and its model complex with lutetium have been studied using an INDO method.The results obtained suggest that the π-electrons of the eight nitrogen atoms and the eight inside carbon atoms in the phthalocyanine molecule form an annulene-like structure and the double bond systems in the four benzene rings are relatively independent.The annulene-like π electronic structure is not apparently changed in replacing the four benzene rings by four ethylenes.Thus we can simulate the phthalocyanine with the model compound to study the electronic structure of the phthalocyanine complex with lutetium. In simulated phthalocyanine-lutetium complex,the annulene-like electronic structure remains unchanged.The 4f orbitals are essentially localized and the lower unoccupied molecular orbitals are mainly composed of the s,p and d orbitals.The charge transfer probably is an important factor that causes the characteristic of rare earth-phthalocyanine complexes.更多还原