Computational study of the control of the electron excitation property of triphenylamine sensitized dye

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Natural science foundation of hebei province;

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    Focusing on the intramolecular reflux phenomenon in the electron transfer process of the classical D-A-π-A triphenylamine sensitized dye RL1, four different conjugated units, including Benzene, Thiophene, Oxole, and Pyridine, were added separately between the additional receptors and π-bridge. Then the control regulation of the excitation property of dye RL1 was investigated by the quantum chemistry based on First Principle Calculation. The results show that the Benzothiadiazole could push and pull on the electron as the extra receptor. However, due to the strong electron absorption ability of the Benzothiadiazole, the electron reflux has happened in the electron transfer process. Compared with dye RL1 , the conjugated units not only could weaken the electron-absorbing ability of Benzothiadiazole, but also play a role as an electron donor. So the electron-absorbing ability of Cyanoacetic acid group could be significantly enhanced.

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  • Received:March 10,2020
  • Revised:March 10,2020
  • Adopted:July 04,2020
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