Theoretical and experimental investigation on structural stability, electronic and vibrational properties of polyaniline (PANI)
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Conducting polymers have been concerned the ample interest of scientific community due to its special physical and chemical properties. Among this group of materials, the Polyaniline (PANI) merits special attention due to its high thermal and chemical stability under normal conditions, simple process of polymerization low cost and well-studied electrochemical characteristics. In the present work, Density functional theory (DFT) method has been applied for geometry optimization using B3LYP/6-31G** basis set, implemented on Gaussian 09 software package. The well-known model, time-dependent DFT (TDDFT) calculations at the UB3LYP/6-31G(d) level have been performed to investigate the tunable nature, i.e., doping processes, of polyaniline (PANI). The calculated theoretical data show strong correlation with the recent experimental reports, which validates our computational protocol. The calculated properties are extrapolated to the polymer (PANI) through a second-order polynomial fit. Changes in band gap, conductivity, and resistance of (PANI_n) and (PANI_n) (where n = 1-4 and) were studied. Further we have also synthesized and characterized the Polyaniline. The deviations in the obtained results have clearly shown the promising of Polyaniline as a quantity sensitive material that may be useful for the sensing application.
Abstract
Conducting polymers have been concerned the ample interest of scientific community due to its special physical and chemical properties. Among this group of materials, the Polyaniline (PANI) merits special attention due to its high thermal and chemical stability under normal conditions, simple process of polymerization low cost and well-studied electrochemical characteristics. In the present work, Density functional theory (DFT) method has been applied for geometry optimization using B3LYP/6-31G** basis set, implemented on Gaussian 09 software package. The well-known model, time-dependent DFT (TDDFT) calculations at the UB3LYP/6-31G(d) level have been performed to investigate the tunable nature, i.e., doping processes, of polyaniline (PANI). The calculated theoretical data show strong correlation with the recent experimental reports, which validates our computational protocol. The calculated properties are extrapolated to the polymer (PANI) through a second-order polynomial fit. Changes in band gap, conductivity, and resistance of (PANI_n) and (PANI_n) (where n = 1-4 and) were studied. Further we have also synthesized and characterized the Polyaniline. The deviations in the obtained results have clearly shown the promising of Polyaniline as a quantity sensitive material that may be useful for the sensing application.
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