Oligomeric synthesis and density functional theory of leucoemeraldine base form of polyaniline

• Chemical oxidative control synthesis of tetramers of aniline.
• Formation of tetramer of the fully reduced form, 4PANI LB, confirmed by experiment and DFT computations.
• Ionization potential, Electron affinity and band gap simulation.
• IR and UV–vis study of oligoaniline.

Oligomeric synthesis of phenyl-end-capped oligoaniline (4PANI LB) has been carried out through a weak oxidizing agent, CuCl2, using chemical oxidative polymerization protocol. The sample was characterized by mass spectrometry, UV–vis, IR, and CHN elemental analysis. The experimental results are counterchecked with the aid of Quantum mechanical calculations such as density functional theory (DFT). DFT at B3LYP/6–31 G (d) level of theory was used for the geometric and electronic properties simulations which also confirm the existence of 4PANI LB. Excellent correlation is observed between the experiment and theory, particularly in the UV–vis spectra which conclude the formation of tetramer (fully reduced form) 4PANI LB (C24H20.06N4.07). Electronic properties such as Ionization Potential (I.P), Electron Affinities (E.A), the coefficient of highest occupied molecular orbital (HOMO), the coefficient of lowest unoccupied molecular orbital (LUMO) of 4PANI LB were evaluated at the above-mentioned level of theory.

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