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

Year 2018, , 49 - 56, 15.12.2018

Aslı Kaya

https://doi.org/10.33435/tcandtc.455456

Cited By: 3

Abstract

The
paper demonstrates theoretical studies of structural, optical and electronic properties of polypyrroll oligomer. 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). Then, 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. We think that this systematic study may be useful for the structural analysis, spectroscopic and theoretical properties of other oxime I think that this systematic study may be useful for the structural analysis, optical and theoretical properties of other polymers.

.

Keywords

Polypyrrol, DFT, TDDFT

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