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Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen)

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Abstract

A series of novel tweezers based on bis(Zn-salphen) complex is theoretically studied. Density functional theory (DFT) method is used to investigate the switchable properties of terpy/bis(Zn-salphen) complex (1, terpy=2,2′:6′,2″-terpyridine) and Br-phtpy/bis(Zn-salphen) complex (2, Br-phtpy=4′-bromophenyl-2,2′:6′,2″-terpyridine). In this study, the free tweezers 1 and 2 can be converted from a “W” open form to a “U” closed form upon Ru(III) coordination. The switching performances were characterized by 1H NMR and absorption spectra. DFT calculations were carried out using a B3LYP-D3 functional and def2-SVP basis set for all atoms. 1H NMR spectra showed that terpyridine protons had an obvious upfield shift during complexation with RuCl3. The absorption spectrum was observed in the closed tweezers with a significant red shift and a decreased oscillator strength. In addition, the tweezers were reopened by introducing molecule pyrazine in the “U”-shaped conformation to form a host-guest system. The recognition ability of two Zn-salphen complexes was studied by geometrical optimization and absorption spectra.

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Authors and Affiliations

  1. Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan, 411105, Hunan, People’s Republic of China

    Hui Li, Qiuping Guan, Zishang Jia & Xueye Wang

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  1. Hui Li
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  2. Qiuping Guan
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  3. Zishang Jia
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  4. Xueye Wang
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Correspondence to Xueye Wang.

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Li, H., Guan, Q., Jia, Z. et al. Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen). J Mol Model 26, 265 (2020). https://doi.org/10.1007/s00894-020-04527-w

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  • DOI: https://doi.org/10.1007/s00894-020-04527-w

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