Extended Huckel calculations on the Pi system of polyaniline
作者： William B. Euler
DOI: 10.1016/0038-1098(86)90166-3
关键词: Extended Hückel method 、 Conductivity 、 Protonation 、 Electronic band structure 、 Molecular orbital 、 Pi system 、 Polyaniline 、 Molecular physics 、 Doping 、 Computational chemistry 、 Chemistry
摘要: Abstract The pi molecular orbitals of aniline are used in a tight-binding calculation, within the extended Huckel methodology, to find energy band structure head-to-tall polyaniline. highest occupied band, 3b1, is also widest with width=1.7eV. This can be depopulated either by oxidation or protonation give metal-like conductive state. Alternately, lead quinoid-like defect sites along polymer chain that midgap states could responsible for conductivity. lowest unoccupied state localized 2a2 orbital positioned 3.0eV above top 3b1 band. Because nature this state, reductive doping should not an effective method improving conductivity
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