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Issue 39, 2011
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Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics–response theory study based on the CHARMM force field and density functional theory

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Abstract

CHARMM force field parameter values for a class of oligothiophene derivatives have been derived with reference to density functional theory/B3LYP potential energy surfaces. The force field parametrization of these luminescent conjugated polyelectrolytes includes the electronic ground state as well as the strongly light absorbing first excited state. In conjunction with quantum chemical response theory calculations of transition state properties, a molecular dynamical model of the Stokes shift is obtained. The theoretical model is benchmarked against experimental data recorded at room temperature which refer to sodium salts of p-HTAA and p-FTAA with distilled water as a solvent. For p-HTAA the theoretically predicted Stokes shift of 112 nm is in good agreement with the experimental result of 124 nm, given the approximations about exciton localization that were introduced to obtain a force field for the excited state.

Graphical abstract: Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics–response theory study based on the CHARMM force field and density functional theory

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Publication details

The article was received on 20 Apr 2011, accepted on 11 Aug 2011 and first published on 05 Sep 2011


Article type: Paper
DOI: 10.1039/C1CP21252D
Phys. Chem. Chem. Phys., 2011,13, 17532-17542

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    Molecular dynamics effects on luminescence properties of oligothiophene derivatives: a molecular mechanics–response theory study based on the CHARMM force field and density functional theory

    J. Sjöqvist, M. Linares, M. Lindgren and P. Norman, Phys. Chem. Chem. Phys., 2011, 13, 17532
    DOI: 10.1039/C1CP21252D

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