Citation: Shi Chao, Li Lin, Yang Lixia, Li Yi. Molecular simulations of host-guest interactions between zeolite framework STW and its organic structure-directing agents[J]. Chinese Chemical Letters, ;2020, 31(7): 1951-1955. doi: 10.1016/j.cclet.2020.01.016 shu

Molecular simulations of host-guest interactions between zeolite framework STW and its organic structure-directing agents

Shi Chao ^a ,
Li Lin ^a ,
Yang Lixia ^a,b ,
Li Yi ^a,b,*,

a.
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China
b.
International Center of Future Science, Jilin University, Changchun 130012, China

yili@jlu.edu.cn

Received Date: 18 October 2019
Revised Date: 30 December 2019
Accepted Date: 7 January 2020
Available Online: 9 January 2020

Figures(4)

Zeolites have been widely applied in many chemical processes owing to their featured microporous framework structures. Organic structure-directing agents (OSDAs) play an important role during of the formation of zeolite frameworks via non-bonding host-guest interactions. Understanding these interactions is crucial to the design of OSDAs and the synthesis of target zeolites. Here, we report a molecular simulation study in the host-guest interactions between zeolite framework STW and 21 alkylated imidazolium and pyrazolium cations that have been used as the OSDAs for the synthesis of STW-type zeolites. We find that OSDAs that have successfully directed the formation of STW exhibit stronger host-guest interactions than unsuccessful ones. Furthermore, we find all successful OSDAs possess relatively more negative atomic charges on nitrogen atoms and smaller dipole moments. According to this finding, we have designed seven new alkylated imidazolium and pyrazolium cations that may be suitable for zeolite STW, and verified their structure-directing capability by molecular simulation calculations.
- Zeolite STW,
- Organic structure-directing agent,
- Molecular simulation,
- Host-guest interaction,
- Rational synthesis
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