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Issue 14, 2016
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Tuning of dye optical properties by environmental effects: a QM/MM and experimental study

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Abstract

The present work is aimed at a deeper investigation of two recently synthesized heteroaromatic fluorophores by means of a computational multilayer approach, integrating quantum mechanics (QM) and molecular mechanics (MM). In particular, dispersion of the title dyes in a polymer matrix is studied in connection with potential applications as photoactive species in luminescent solar concentrators (LSCs). Molecular dynamics simulations, based on accurate QM-derived force fields, reveal increased stiffness of these organic dyes when going from CHCl3 solution to the polymer matrix. QM/MM computations of UV spectra for snapshots extracted from MD simulations show that this different flexibility permits explaining the different spectral shapes obtained experimentally for the two different environments. Moreover, the general spectroscopic trends are reproduced well by static computations employing a polarizable continuum description of environmental effects.

Graphical abstract: Tuning of dye optical properties by environmental effects: a QM/MM and experimental study

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Publication details

The article was received on 05 Feb 2016, accepted on 10 Mar 2016 and first published on 10 Mar 2016


Article type: Paper
DOI: 10.1039/C6CP00841K
Citation: Phys. Chem. Chem. Phys., 2016,18, 9724-9733
  • Open access: Creative Commons BY-NC license
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    Tuning of dye optical properties by environmental effects: a QM/MM and experimental study

    G. Del Frate, F. Bellina, G. Mancini, G. Marianetti, P. Minei, A. Pucci and V. Barone, Phys. Chem. Chem. Phys., 2016, 18, 9724
    DOI: 10.1039/C6CP00841K

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