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

地面和激动的州的性质[ 60 ] fullerene ， diphenylbenzothiadiazole-triphenylamine ( PBTDP-TPA )二和 fullerene-diphenylbenzothiadiazole-triphenylamine ( fullerene-PBTDP-TPA )三个一组用有功能的 B3LYP 和 3-21G 基础的功能的理论设置了的密度和有功能的 B3LYP 和 STO-3G 基础的功能的理论象 2D 和 3D 一样设置了的时间依赖者密度理论上被调查真实空间分析方法。2D 地点表示在刺激上揭示电子洞连贯。3D 转变密度显示出费用差别密度给 intramolecular 费用转移的取向和结果的转变偶极子时刻，和 3D 的取向和力量。另外， photoinduced 在 PBTDP-TPA-fullerene 三个一组的分子间的费用转移(ICT ) 与 2D 和 3D 代表被识别，它在刺激上在 donor-bridge-acceptor 三个一组揭示 ICT 的机制。除那以外，我们也发现到领受人(通过桥的通道) 的从施主的直接超交换 ICT 强烈在 donor-bridge-acceptor 三个一组支持 ICT。

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 set 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.