Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 27, Pages 17854-17863Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01916h
Keywords
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Funding
- UK Engineering and Physical Sciences Research Council (EPSRC) [EP/I004424/1]
- EPSRC [EP/K000144/1, EP/K000136/1, EP/L000202/1]
- EPSRC [EP/K000136/1, EP/L000202/1, EP/J003921/1, EP/I004424/1, EP/K000144/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J003921/1, EP/I004424/1, EP/L000202/1, EP/K000136/1, EP/K000144/1] Funding Source: researchfish
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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.
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