A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures,surface character,and host–guest recognition |
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| Authors: | Guoxun Zhu Ao You Huacan Song Zhengquan Li |
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| Affiliation: | 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.; School of Eco-Environmental Technology, Guangdong Industry Polytechnic, Guangzhou 510300 P. R. China.; School of Chemical Engineering and Technology, Sun Yat-sen University, Tangjia, Zhuhai City 519082 P. R. China |
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| 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.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. |
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