Yong Ding, Yuan-zuo Li, Feng-cai Ma. Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad[J]. Chinese Journal of Chemical Physics , 2008, 21(2): 111-117. doi: 10.1088/1674-0068/21/02/111-117
Citation: Yong Ding, Yuan-zuo Li, Feng-cai Ma. Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad[J]. Chinese Journal of Chemical Physics , 2008, 21(2): 111-117. doi: 10.1088/1674-0068/21/02/111-117

Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad

doi: 10.1088/1674-0068/21/02/111-117
  • Received Date: 2007-04-13
  • Rev Recd Date: 2007-06-16
  • The ground and excited state properties of the [60]fullerene, diphenylbenzothiadiazole-triphenylamine (PBTDP-TPA) dyad and fullerene-diphenylbenzothiadiazole-triphenylamine (fullerene-PBTDP-TPA) triad were investigated theoretically using density functional theory with B3LYP functional and 3-21G basis et and time-dependent density functional theory with B3LYP functional and STO-3G basis set as well as 2D and 3D real space analysis methods. The 2D site representation reveals the electron-hole coherence on excitation. The 3D transition density shows the orientation and strength of the transition dipole moment, and the 3D charge difference density gives the orientation and result of the intramolecular charge transfer. Also, photoinduced intermolecular charge transfer (ICT) in PBTDP-TPA-fullerene triad are identified with 2D and 3D representations, which reveals the mechanisms of ICT in donor-bridge-acceptor triad on excitation. Besides that we also found that the direct superexchange ICT from donor to acceptor (tunneling through the bridge) strongly promotes the ICT in the donor-bridge-acceptor triad.
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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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Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad

doi: 10.1088/1674-0068/21/02/111-117

Abstract: The ground and excited state properties of the [60]fullerene, diphenylbenzothiadiazole-triphenylamine (PBTDP-TPA) dyad and fullerene-diphenylbenzothiadiazole-triphenylamine (fullerene-PBTDP-TPA) triad were investigated theoretically using density functional theory with B3LYP functional and 3-21G basis et and time-dependent density functional theory with B3LYP functional and STO-3G basis set as well as 2D and 3D real space analysis methods. The 2D site representation reveals the electron-hole coherence on excitation. The 3D transition density shows the orientation and strength of the transition dipole moment, and the 3D charge difference density gives the orientation and result of the intramolecular charge transfer. Also, photoinduced intermolecular charge transfer (ICT) in PBTDP-TPA-fullerene triad are identified with 2D and 3D representations, which reveals the mechanisms of ICT in donor-bridge-acceptor triad on excitation. Besides that we also found that the direct superexchange ICT from donor to acceptor (tunneling through the bridge) strongly promotes the ICT in the donor-bridge-acceptor triad.

Yong Ding, Yuan-zuo Li, Feng-cai Ma. Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad[J]. Chinese Journal of Chemical Physics , 2008, 21(2): 111-117. doi: 10.1088/1674-0068/21/02/111-117
Citation: Yong Ding, Yuan-zuo Li, Feng-cai Ma. Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad[J]. Chinese Journal of Chemical Physics , 2008, 21(2): 111-117. doi: 10.1088/1674-0068/21/02/111-117

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