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Issue 31, 2014
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Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle

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Abstract

The properties of a low molecular weight organic dye, namely 4-naphthyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine, covalently bound to an apolar polyolefin were investigated by means of a multi-level approach, combining classical molecular dynamics simulations, based on purposely parameterized force fields, and quantum mechanical calculations based on density functional theory (DFT) and its time-dependent extension (TD-DFT). The structure and dynamics of the dye in its embedding medium were analyzed and discussed taking the entangling effect of the surrounding polymer into account, and also by comparing the results to those obtained for a different environment, i.e. toluene solution. Finally, the influence was investigated of long lived cages found in the polymeric embedding on photophysical properties, in terms of the slow and fast dye's internal dynamics, by comparing computed IR and UV spectra with their experimental counterparts.

Graphical abstract: Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle

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Publication details

The article was received on 28 Apr 2014, accepted on 23 May 2014 and first published on 27 May 2014


Article type: Paper
DOI: 10.1039/C4CP01828A
Citation: Phys. Chem. Chem. Phys., 2014,16, 16573-16587
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    Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle

    N. De Mitri, G. Prampolini, S. Monti and V. Barone, Phys. Chem. Chem. Phys., 2014, 16, 16573
    DOI: 10.1039/C4CP01828A

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