Electronic structure of metal‐free phthalocyanine: A valence effective Hamiltonian theoretical study
Electronic structure of metal‐free phthalocyanine: A valence effective Hamiltonian theoretical study
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DOI：
10.1063/1.455251
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发表时间：
1988-07
影响因子：
4.4
通讯作者：
E. Ortí;J. Brédas
中科院分区：
文献类型：
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作者：
E. Ortí;J. Brédas
我们对无金属酞菁的电子性质进行了价有效哈密顿（VEH）非经验研究。价电子能级与酞菁成分苯、吡咯和异吲哚的能级有关。从电子结构的角度来看，酞菁必须被看作是由四个苯基团连接到中心碳氮环而形成的，而不是通过氮桥将四个异吲哚单元结合而成。VEH价态密度曲线与实验紫外光电子能谱（UPS）数据的比较在定量上是很好的，并且允许对实验光谱进行完整的解释。
We present a valence effective Hamiltonian (VEH) nonempirical investigation of the electronic properties of metal‐free phthalocyanine. The valence one‐electron energy levels are related to those of the phthalocyanine components: benzene, pyrrole, and isoindole. From the electronic structure standpoint, phthalocyanine has to be viewed as formed by joining four benzene moieties to the central carbon–nitrogen ring rather than by combining four isoindole units through nitrogen bridges. Comparison of the VEH density‐of‐valence‐states curves with the experimental ultraviolet photoelectron spectroscopy (UPS) data is quantitatively excellent and allows for a complete interpretation of the experimental spectra.