论文部分内容阅读
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.
The electronic structure of phthalocyanine and its model complexes was studied by INDO method. The results showed that the π electrons of the eight nitrogen atoms and the eight carbon atoms in the inner ring form an alkene-type structure in phthalocyanine. The benzene Ring double bond is relatively independent.In the model compounds obtained by replacing four benzene rings with four ethylene double bonds, the structure of the π-electron structure of the alkene has little change, so that it can be used to simulate the phthalocyanine, In the pseudo-phthalocyanine complex, the electronic structure of the olefins still exists.The 4f orbit of 镥 is highly localized and the orbitals of s, p and d are mainly composed of low-excited molecular orbitals. Charge transfer transitions may be important factors that determine the specific properties of rare earth-phthalocyanine complexes.