Issue 16, 2022
From the journal:

RSC Advances

A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures, surface character, and host–guest recognition†

Guoxun Zhu, ORCID logo a   Ao You,b   Huacan Songac  and  Zhengquan Li*a  

* Corresponding authors

a Guangdong Provincial Key Laboratory of Chemical Measurement and Emergency Test Technology, Institute of Analysis, Guangdong Academy of Sciences (China National Analytical Center, Guangzhou), Guangzhou, P. R. China
E-mail: 1539888623@qq.com, lzq@fenxi.com.cn

b School of Eco-Environmental Technology, Guangdong Industry Polytechnic, Guangzhou, P. R. China
E-mail: 2015100029@gdip.edu.cn

c School of Chemical Engineering and Technology, Sun Yat-sen University, Tangjia, Zhuhai City, P. R. China

Abstract

A combined crystallography and DFT study of cucurbit[n]urils (n = 5–8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect of the hindered lone pair electrons in cucurbit[n]urils were qualitatively measured by bond order analysis, lone pair electron (LP) visualization and electrostatic potential (ESP) study. Together with energy decomposition analysis of some selected host–guest systems, we quantitatively verified the effect of size/cavity and noncovalent interaction in host–guest recognition. This solid study revealed that lone pairs electrons affect not only on host–guest identification mode but also on geometry stability, which pave the avenue for further sophisticated applications.

Graphical abstract: A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures, surface character, and host–guest recognition

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Article information

DOI
https://doi.org/10.1039/D2RA00797E
Article type
Paper
Submitted
07 Feb 2022
Accepted
24 Mar 2022
First published
30 Mar 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 10014-10019

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A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures, surface character, and host–guest recognition

G. Zhu, A. You, H. Song and Z. Li, RSC Adv., 2022, 12, 10014 DOI: 10.1039/D2RA00797E

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