从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构。
Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.
发现前线轨道能量与分子的电子密度分布及取代位置均有一定依赖关系。
Between electron density distribution of molecular frontier orbital energy and the substitute position, there were some dependencies.
其前线轨道的能量也随外电场的增加不断减少，轨道分布也受外电场很大的影响。
The energies of MOs decreased with the increasing of external fields and orbital electron distribution were great influence of the external fields.
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