Preparation of D-A copolymers based on dithiazologermole and germaindacenodithiazole as weak electron donor units
Preparation of D-A copolymers based on dithiazologermole and germaindacenodithiazole as weak electron donor units
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DOI：
10.1038/s41428-023-00771-y
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发表时间：
2023-03
期刊：
影响因子：
2.8
通讯作者：
Weipeng Sun;Yohei Adachi;J. Ohshita
中科院分区：
文献类型：
--
作者：
Weipeng Sun;Yohei Adachi;J. Ohshita
二锡烷基化二噻唑二噻二唑和四烯并二噻唑与二溴化2,1,3-苯并噻二唑和4,7-二(噻唑-2-基)-2,1,3-苯并噻二唑共聚生成四种新型供体-受体共轭共聚物。对共聚物的光学、电化学和热性能进行了表征，并根据光致发光光谱中的溶剂化变色行为评估了分子内电荷转移。密度泛函理论（DFT）计算表明，这些含噻唑的共聚物表现出比基于噻吩的同系物更低的HOMO和LUMO能级，这一发现与实验结果一致。 DFT 计算还表明了分子内非共价 S-N 和 N-H 键相互作用以及桥接原子（C 或 Ge）对 HOMO 和 LUMO 能级的影响。
Distannylated dithiazologermole and germaindacenodithiazole were copolymerized with dibrominated 2,1,3-benzothiadiazole and 4,7-di(thiazol-2-yl)-2,1,3-benzothiadiazole to produce four new donor-acceptor conjugated copolymers. The optical, electrochemical, and thermal properties of the copolymers were characterized, and intramolecular charge transfer was evaluated on the basis of solvatochromic behavior in the photoluminescence spectra. Density functional theory (DFT) calculations revealed that these thiazole-containing copolymers exhibited lower HOMO and LUMO energy levels than those of thiophene-based congeners, and this finding agreed with the experimental results. The intramolecular noncovalent S‒N and N‒H bond interactions and the effects of the bridging atom (C or Ge) on the HOMO and LUMO energy levels were also suggested by the DFT calculations.