Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study
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Tuning pyrrole oligomers for optoelectronic and anti‑corrosion applications: a DFT/TDDFT study Duraikannu Gajalakshmi1 · Venkatachalam Tamilmani2 Received: 19 August 2019 / Accepted: 28 October 2020 / Published online: 12 November 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract 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. Keywords Pyrrole oligomers · Optoelectronic property · Anti-corrosion · NBO and TDDFT
1 Introduction Among conducting electro-active polymers, polypyrrole (PPY) and its derivatives have gained notable attention due to its high electrical conductivity, good environmental stability and relative ease of synthesis and redox reversibility. These properties find applications in the areas of secondary batteries, electro-catalysis, electrochromic display devices, light emitting devices, chemical sensors and bio-sensors [1–12]. PPY films prepared electrochemically are used as stable matrices for enzyme immobilization, providing
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00214-020-02690-0) contains supplementary material, which is available to authorized users. * Duraikannu Gajalakshmi [email protected] * Venkatachalam Tamilmani [email protected] 1
University College of Engineering Villupuram (A Constituent College of Anna University, Chennai), Villupuram 605103, Tamilnadu, India
University College of Engineering Bharathidasan institute of Technology, Tiruchirappalli 620024, Tamilnadu, India
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selective bio-sensors for environmental monitoring and analysis [13–15]. PPY is used as a potential vehicle for drug delivery. The polymer matrix serves as a container for proteins [16]. PPY has been applied as a catalyst support for fuel cells [17] and to sensitize cathode electro-catalyst [18]. PPY combined with other conjugated polymers like silica, polyaniline, poly (ethylene dioxy thiophene), etc., has been studied as a material for artificial muscles that are more advantageous relative to traditional motor actuating elements [
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