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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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Supplementary files

Article information


Submitted
01 Apr 2015
Accepted
08 Jun 2015
First published
12 Jun 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 17854-17863
Article type
Paper
Author version available

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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