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Citation: Su-Zhuo-Cheng LIANG, Guo-Xun JI, Xin-Li SUN, Guo-Dong LI, Shi-Tong ZHANG. Theoretical Studies on Mechanism of 15-Crown-5 Coordinating with Li+ Regulated by Si Doping[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(11): 2037-2046. doi: 10.11862/CJIC.2021.236 shu

Theoretical Studies on Mechanism of 15-Crown-5 Coordinating with Li+ Regulated by Si Doping

  • 1.

    Rocket Force University of Engineering, Xi'an 710025, China

  • 2.

    State Key Laboratory of Radiation Medicine and Protection, School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou, Jiangsu 215123, China

Figures(2)

  • This study mainly focused on the effect of substituting-CH2-CH2-with-SiMe2-SiMe2-or-CH2-SiMe2-on the coordination ability of 15-crown-5 with Li+ based on density functional theory calculations. The results show that Si doping can not only lead to increased size of crown ethers, but can also effectively regulate the coordination ability of crown ethers with Li+ by tuning the doping level and position. Atoms in molecules (AIM) analysis of electron density and symmetry-adapted perturbation theory (SAPT) energy decomposition analysis indicate that the interactions between the intrinsic/Si-doped crown ethers and Li+ are essentially ion-dipole interactions, accompanied by slight orbital polarization and electron transfer. Since the electrons of Si are polarized more easily by O and Li+ than those of carbon atoms, Si doping can thus enhance the electrostatic and induction interactions between crown ethers and Li+. However, natural population analysis demonstrates that if the Si doping introduces Si-O-Si structures into the crown ethers, it could prevent O from fully polarizing the electrons of Si, and results in a closer distance between positively charged Si and Li+, thereby impeding the coordination of crown ethers with Li+.
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