Guiglion, P;
Zwijnenburg, MA;
(2015)
Contrasting the optical properties of the different isomers of oligophenylene.
Physical Chemistry Chemical Physics
, 17
(27)
pp. 17854-17863.
10.1039/C5CP01916H.
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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.
| Type: | Article |
|---|---|
| Title: | Contrasting the optical properties of the different isomers of oligophenylene |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/C5CP01916H |
| Publisher version: | http://dx.doi.org/10.1039/C5CP01916H |
| Language: | English |
| Additional information: | This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1469817 |
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