论文部分内容阅读
在不加对称性限制的条件下采用不同的半经验方法CNDO,INDO,MINDO/3,MNDO和Pm3对自由酞菁(H2Pc)进行几何构型最优化和电荷密度布居分析,并将所得结果与Am1方法以及X射线衍射和中子衍射数据的数据进行比较。结果表明只有从INDO方法得到的是桥式构型,而从CNDO,MINDO/3,MNDO,Am1,Pm3方法得到的都是键式构型。除INDO之外所有的这几种方法都对先前报道的几何构型扭曲给出进一步的支持证据。新近建立的半经验方法如MNDO,Am1,Pm3等看起来更适合于用来研究大分子如酞菁及其类似物的几何构型扭曲和电荷分布极化等问题。
The geometrical configuration optimization and charge density population analysis of free phthalocyanine (H2Pc) were carried out using different semi-empirical methods CNDO, INDO, MINDO / 3, MNDO and Pm3 without any restrictions of symmetry. The results Comparisons were made with data from the Am1 method as well as X-ray diffraction and neutron diffraction data. The results show that only the bridge configuration is obtained from the INDO method, and the bond configurations from the CNDO, MINDO / 3, MNDO, Am1, Pm3 methods. All of these methods except INDO give further supporting evidence for previously reported geometric distortions. Newly established semi-empirical methods such as MNDO, Am1, Pm3, etc. appear to be more suitable for studying the geometry distortions and charge-sharing polarizations of macromolecules such as phthalocyanines and the like.