Jian Song, Yu-fang Liu. Theoretical Study on Optical Properties of Oligo°uorenes[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 409-414. doi: 10.1063/1674-0068/26/04/409-414
Citation: Jian Song, Yu-fang Liu. Theoretical Study on Optical Properties of Oligo°uorenes[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 409-414. doi: 10.1063/1674-0068/26/04/409-414

Theoretical Study on Optical Properties of Oligo°uorenes

doi: 10.1063/1674-0068/26/04/409-414
Funds:  This work is supported by the National Natu-ral science Foundation of China (No.21103166 and No.11274096), the Innovation Scientists and Techni-cians Troop Construction Projects of Henan Province (No.124200510013), and the University Science and Technolog
  • Received Date: 2013-06-22
  • We present theoretical investigations on structure-property correlations in fluorenone (FLO) and benzothiadiazole (BT) substituted oligofluorenes (OFLs) derived mainly from the chain morphology, thermal vibration and conjugated extent. Both the vertical absorptions and the vibrationally-resolved absorption and fluorescence spectra have been calculated by the com-bination of ab initio and time-dependent density functional theory. By properly taking into account of the anharmonic torsion potentials in the OFLs, we have reasonably reproduced the experimentally observed spectroscopic features. Both FLO and BT on-chain chemical defects acting as charge-trapping sites for singlet excitations, are responsible for long wave absorption and emission species, and thus alter the blue light-emitting properties of OFLs. As temperature decreases, the electronic spectral lineshapes of FLO-substituted oligomers become more structured. The lineshapes of BT-substituted oligomers are always smooth and featureless because of less low collective modes resonance. A more gentle excited poten-tial energy surface of BT-mixed molecules can enhance electronic delocalization and achievebigger red shifts.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical Study on Optical Properties of Oligo°uorenes

doi: 10.1063/1674-0068/26/04/409-414
Funds:  This work is supported by the National Natu-ral science Foundation of China (No.21103166 and No.11274096), the Innovation Scientists and Techni-cians Troop Construction Projects of Henan Province (No.124200510013), and the University Science and Technolog

Abstract: We present theoretical investigations on structure-property correlations in fluorenone (FLO) and benzothiadiazole (BT) substituted oligofluorenes (OFLs) derived mainly from the chain morphology, thermal vibration and conjugated extent. Both the vertical absorptions and the vibrationally-resolved absorption and fluorescence spectra have been calculated by the com-bination of ab initio and time-dependent density functional theory. By properly taking into account of the anharmonic torsion potentials in the OFLs, we have reasonably reproduced the experimentally observed spectroscopic features. Both FLO and BT on-chain chemical defects acting as charge-trapping sites for singlet excitations, are responsible for long wave absorption and emission species, and thus alter the blue light-emitting properties of OFLs. As temperature decreases, the electronic spectral lineshapes of FLO-substituted oligomers become more structured. The lineshapes of BT-substituted oligomers are always smooth and featureless because of less low collective modes resonance. A more gentle excited poten-tial energy surface of BT-mixed molecules can enhance electronic delocalization and achievebigger red shifts.

Jian Song, Yu-fang Liu. Theoretical Study on Optical Properties of Oligo°uorenes[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 409-414. doi: 10.1063/1674-0068/26/04/409-414
Citation: Jian Song, Yu-fang Liu. Theoretical Study on Optical Properties of Oligo°uorenes[J]. Chinese Journal of Chemical Physics , 2013, 26(4): 409-414. doi: 10.1063/1674-0068/26/04/409-414

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