Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution
Peng Liu1, Xueguang Shao, Christophe Chipot
1State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin, 300071, China.
Abstract:
Binding of cucurbit[6]uril (CB[6]) with the hexamethylene diammonium cation (HD(2+)) 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 HD(2+) is proposed.
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