Theoretical studies of structural, optic and electronic properties of polypyrrole (PPy) oligomer

Abstract

In the present study, first-principles calculations are used to investigate the electronic properties of n-pyrrole oligomers with n = 1-29, and all results were plotted to determine the optimal number of chains (n). The molecules were optimized using the density functional theory (DFT) with the B3LYP method combined with the 6-31G(d, p) basis set. Transition energies and oscillator strengths for the electronic excitation of the first 12 singlet-to-singlet excited states of PPy were calculated using time-dependent (TD) DFT at the same level. In addition, optical properties of PPy were studied as theoretically. It was observed that there is quite compatibility between the calculated and experimental data. © 2018. All Rights Reserved.