LAUSR

The determination of optoelectronic properties for 15 pyrrole oligomers tagged with different donor and acceptor groups and their potential anti-corrosion properties were considered. Density functional theory and time-dependent density functional theory (DFT/TDDFT) calculations have been utilized to explore the structure, molecular properties and anti-corrosion abilities of pyrrole oligomers. Frontier molecular orbital analysis gives qualitative information about the band gap and details of orientation of HOMOs and LUMOs on π-bridge, donor and acceptor moiety. The hyperpolarizability (β°) values are in good agreement with the calculated band gap. TDDFT calculation reveals the absorption maxima of pyrrole oligomers are in the UV–Visible region. The fraction of electron (∆N) an essential factor for corrosion inhibition is calculated as per Lukovit study. On the whole, modelled pyrrole oligomers illustrate better inhibition property than the experimentally reported inhibitor and exhibit optoelectronic property.