A Comparative Ab Initio and DFT Study of Polyaniline Leucoemeraldine Base and Its Oligomers

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• 作者：Abhishek Kumar Mishra ; Poonam Tandon
• 刊名：Journal of Physical Chemistry B
• 出版年：2009
• 出版时间：November 5, 2009
• 年：2009
• 卷：113
• 期：44
• 页码：14629-14639
• 全文大小：287K
• 年卷期：v.113,no.44(November 5, 2009)
• ISSN：1520-5207

文摘

Ab initio Hartree−Fock (HF) and density functional theory (DFT) calculations are being performed to investigate the geometric, vibrational, and electronic properties of the polyaniline leucoemeraldine base (PANI-LB). Vibrational spectra of PANI-LB have been analyzed using the DFT oligomer approach, and complete assignments are being reported. Lower region spectral assignments of the PANI-LB which were not being reported earlier are being done in the present work. DFT calculations with the 6-31G** basis set produce very good results of not only vibrational modes but also of energy band gap.