A combined crystallography and DFT study on ring-shaped Cucurbit[<i>n</i>]urils: structures, surface character, and host–guest recognition-Reference-Cited by-同舟云学术

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

Published:2022 Issue:16 Volume:12 Page:10014-10019
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Zhu Guoxun¹^ORCID,You Ao²,Song Huacan¹³,Li Zhengquan¹

Affiliation:

1. Guangdong Provincial Key Laboratory of Chemical Measurement and Emergency Test Technology, Institute of Analysis, Guangdong Academy of Sciences (China National Analytical Center, Guangzhou), Guangzhou, 510070, P. R. China

2. School of Eco-Environmental Technology, Guangdong Industry Polytechnic, Guangzhou, 510300, P. R. China

3. School of Chemical Engineering and Technology, Sun Yat-sen University, Tangjia, Zhuhai City, 519082, P. R. China

Abstract

A combined crystallography and DFT study of CB[n]s (n = 5–8, 10) was carried out. Through wavefunction analysis, how the hindered lone pair electrons affect on structures, electrostatics potential distribution and host–guest recognition were disclosed.

Funder

Department of Education of Guangdong Province

Guangdong Academy of Sciences

Scientific and Technological Planning Project of Guangzhou City

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA00797E

Reference49 articles.

1. I. Ueber Condensationsproducte aus Glycoluril und Formaldehyd