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本文用量子化学CNDO/2方案计算,取文献中吡咯骨架原子的结构参数,再优化锂嵌入聚吡咯的几何参数。结果表明不管是Li~+离子还是中性Li原子,嵌入单个吡咯上还是嵌入两个吡咯之间,它与吡咯环四个碳原子平面的距离都为0.210到0.216nm。且锂与碳原子键合,形成多中心键,锂嵌入聚吡咯后,固有的C_α—C_β双键的键级和键能明显减弱。这与前一报中发现IR谱的15600m~(-1)吸收峰消失相一致。锂正离子嵌入聚吡咯后,使吡咯的前沿π~*矿空轨道的能量由正变为负值,而成为电子接受体(正极),遍及全部聚吡咯的π~*LUMO和HOMO使得聚吡咯呈现导电性能。
In this paper, quantum chemical CNDO / 2 program is used to calculate the structural parameters of the pyrrole skeleton atoms in the literature, and then the geometrical parameters of the lithium polypyrrole are optimized. The results show that whether it is a Li ~ + ion or a neutral Li atom, the distance between the two pyrroles on a single pyrrole or between two pyrroles is 0.210 ~ 0.216nm. And lithium and carbon atoms bonded to form a multi-center bond, lithium intercalation polypyrrole, the intrinsic C_α-C_β double bond key-level and bond can be significantly weakened. This is consistent with the disappearance of the 15600m ~ (-1) absorption peak of the IR spectrum found in the previous report. Lithium positive ions embedded in polypyrrole, the pyrrole front π ~ * ore empty orbit energy from positive to negative, and become the electron acceptor (positive), throughout all polypyrrole π ~ * LUMO and HOMO polypyrrole Conductive performance.