A TD-DFT study on photoswitchable chloride salts receptor based on acylhydrazone and crown ether embedded Macrocyclic molecule

Ya Gao, Meng Xu,Changjian Lv,Liancai Xu,Zhiqiang Zhang,Shun Xu

Computational and Theoretical Chemistry（2022）

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摘要

•A photoswitchable XCl ion pairs receptor was computationally designed.•The binding affinity to ions was quantitatively described by the bond critical point property.•The results will supply some useful suggestions on development of photoswitchable ion pair receptors.

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关键词

Photoswitches,Ion pair receptors,TD-DFT,AIM analysis

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