Issue 44, 2014
From the journal:

Physical Chemistry Chemical Physics

Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution†

Peng Liu,ab   Xueguang Shao,abc   Christophe Chipotdef  and  Wensheng Cai*bc  

* Corresponding authors

a State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin, China

b Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin, China

c Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin, China
E-mail: wscai@nankai.edu.cn

d Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche No. 7565, Université de Lorraine, B.P. 70239, 54506 Vandœuvre-lès-Nancy cedex, France

e Theoretical and Computational Biophysics Group, Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

f Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

Abstract

Binding of cucurbit[6]uril (CB[6]) with the hexamethylene diammonium cation (HD2+) in the presence of sodium ions is elucidated at the atomic level. The most probable complex of CB[6] in saline solution is found to be CB[6]:Na+. A two-stage binding process of CB[6]:Na+ with HD2+ is proposed.

Graphical abstract: Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution

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Article information

DOI
https://doi.org/10.1039/C4CP04200J
Article type
Communication
Submitted
18 Sep 2014
Accepted
03 Oct 2014
First published
06 Oct 2014

Phys. Chem. Chem. Phys., 2014,16, 24169-24172

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Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution

P. Liu, X. Shao, C. Chipot and W. Cai, Phys. Chem. Chem. Phys., 2014, 16, 24169 DOI: 10.1039/C4CP04200J

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