Electronic structure of oligoaniline doped by inorganic and organic acids |
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| Authors: | Gang Yang Wenhua Hou Xiaomiao Feng Xuefan Jiang Jin Guo |
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| Affiliation: | 1. Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of China;2. Jiangsu Key Laboratory of Advanced Functional Material, Changshu Institute of Technology, Changshu 215500, People's Republic of China;3. Key Laboratory of National Education Ministry for Nonferrous Metals and Materials Processing Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004, People's Republic of China |
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| Abstract: | The electronic structure of doped‐oligoaniline with various dopants is investigated by means of DFT method. After doping by hydrochloric acid (HCl) and camphorsulfonic acid (HCSA), the alternation of bond‐lengths is decreased and the co‐planarity of adjacent aromatic rings is increased. The π‐conjugating effect is increased in the electronic nature of Ph‐N system because the electrons can be delocalized along the backbone of oligoaniline where the hydrogen bonds as a bridge transfer the electrons. The electronic structure of polaron and bipolaron conformation and their relative stability is discussed, indicating that the preferable conformation is dependant on various dopants. The calculation results reveal that there is a relatively stronger interaction between the organic dopant of HCSA and N atoms of PANI, and more charge transfer between PANI and HCSA is a reason for the fact that the conductivity of HCSA‐doped PANI is higher than that of HCl‐doped PANI. The doping mechanism is proposed based on the calculation results. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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| Keywords: | oligoaniline hydrogen bond interaction dopants |
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