DFT study of structural, vibrational and electronic properties of polyaniline pernigraniline model compounds
Deep insight of both chemical & physical properties of two model compounds of PANI. Detailed spectral analysis towards understanding of compounds chemical properties. Better understanding of structural parameters of PANIPNB chain. HOMOLUMO analysis  understanding possible tuning for desired electronic properties.
dft model compounds polyaniline pernigraniline base (pani pnb) vibrational analysis ir and raman spectra