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- W1939146880 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." @default.
- W1939146880 created "2016-06-24" @default.
- W1939146880 creator A5021378532 @default.
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- W1939146880 date "2015-01-01" @default.
- W1939146880 modified "2023-10-15" @default.
- W1939146880 title "Contrasting the optical properties of the different isomers of oligophenylene" @default.
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- W1939146880 doi "https://doi.org/10.1039/c5cp01916h" @default.
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