Abstract
Results of ab initio SCF crystal orbital band structure calculations of the base and protonated forms of polypyrrylenemethine (PPM) are presented. The important electronic properties, such as energy gap, ionization potential and electron affinity energy are reported. The results are compared with the data of polyacetylene (PA) and the results of the valence effective hamiltonian (VEH) method. The bandgap value of the base form of PPM is almost the same as that of PA, while that of the protonated form of PPM is much reduced. The charge distributions of the systems on the basis of Mulliken polpulation analysis are discussed and the electronic density of states of valence bands and conduction bands of both the base and protonated form of PPM are determined.
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