Theoretical Investigations of Polyaniline with increased number of monomers

Abstract

Polyaniline polymerization mechanism has been studied theoretically using semi empirical quantum mechanical Hamiltonian Intermediate Neglect of Diffraction Overlap-1 (INDO1/S Singlet spectra) and the basis set STO 6G. The geometric optimization has been using three different semi empirical models Austin Model-1 (AM1), Parameterized Model 3 (PM3) and Modified neglect of diatomic overlap (MNDO). Heat of formation, dipole moment, optical band gap energy for the transition from Lowest Unoccupied Molecular Orbital (LUMO) to Highest Occupied Molecular Orbital (HOMO) and core repulsions have been calculated from the models with increased number of monomers in the chain.