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Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT

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Abstract

A DFT/TDDFT model was developed to predict the chemical properties for three colored to nearly transmissive electrochromic polymers synthesized by the John Reynolds's group. Using a functional-basis set pairing of mPW1PBE/cc-PVDZ along with the conductor polarizable calculation model (CPCM), simulated neutral spectra showed a strong correlation to the experimental UV-Vis data where the largest absolute peak maximum difference was 14 nm. Frontier molecular orbitals, electronic transitions, and ground-state geometries of these systems were evaluated to provide further information about the oxidative process the polymers undergo. Here we report the first colorimetric model using this level of theory.

Graphical abstract: Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT

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Publication details

The article was received on 19 Jun 2017, accepted on 11 Jul 2017 and first published on 13 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP04130F
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Modeling electrochromic poly-dioxythiophene-containing materials through TDDFT

    D. L. Wheeler, L. E. Rainwater, A. R. Green and A. L. Tomlinson, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP04130F

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