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

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

Abhishek Kumar Mishra, Poonam Tandon

J Phys Chem B. 2009 Nov 5;113(44):14629-39.

PMID: 19827802

Abstract:

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP25233301-A	Polyaniline (leucoemeraldine base)		25233-30-1	Price

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