DFT study of structural, vibrational and electronic properties of polyaniline pernigraniline model compounds
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- 作者：Abhishek Kumar Mishra ; abhishek.mishra@ucl.ac.uk" class="auth_mail" title="E-mail the corresponding author ; mishra_lu@hotmail.com" class="auth_mail" title="E-mail the corresponding authorAuthor Vitae
- 关键词：Polyaniline pernigraniline base (PANI PNB) ; Vibrational analysis ; IR and Raman spectra ; DFT ; Model compounds
- 刊名：Journal of Computational Science
- 出版年：2015
- 出版时间：September 2015
- 年：2015
- 卷：10
- 期：Complete
- 页码：195-208
- 全文大小：1918 K
文摘
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Deep insight of both chemical & physical properties of two model compounds of PANI.
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Detailed spectral analysis towards understanding of compound’s chemical properties.
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Better understanding of structural parameters of PANI–PNB chain.
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HOMO–LUMO analysis – understanding possible tuning for desired electronic properties.