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Issue 27, 2015
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Contrasting the optical properties of the different isomers of oligophenylene

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Abstract

We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene. We find that RI-CC2 and TD-DFT calculations using three different commonly employed XC-potentials (B3LYP, BHLYP and CAM-B3LYP) generally give consistent predictions. Most importantly, the fluorescence energy of m-phenylene is predicted to be independent of oligomer length, the fluorescence energy of p-phenylene to decrease with oligomer length and that of o-phenylene to increase. The origins of these differences in behaviour between the different isomers are analysed and found to stem from a subtle combination of steric and electronic factors.

Graphical abstract: Contrasting the optical properties of the different isomers of oligophenylene

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Publication details

The article was received on 01 Apr 2015, accepted on 08 Jun 2015 and first published on 12 Jun 2015


Article type: Paper
DOI: 10.1039/C5CP01916H
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Phys. Chem. Chem. Phys., 2015,17, 17854-17863
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    Contrasting the optical properties of the different isomers of oligophenylene

    P. Guiglion and M. A. Zwijnenburg, Phys. Chem. Chem. Phys., 2015, 17, 17854
    DOI: 10.1039/C5CP01916H

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