Mechanism of the fast exchange between bound and free guests in cucurbit[7]uril-guest systems |
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| Authors: | Yu Ji-Sheng Wu Fu-Gen Tao Le-Fu Luo Jun-Jie Yu Zhi-Wu |
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| Institution: | Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology, Department of Chemistry, Tsinghua University, Beijing, 100084, PR China. |
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| Abstract: | The fast exchange is found to be due to the mismatch between the hydrophobic interaction inside the CB7] cavity and the ion-dipole/hydrogen-bonding interactions in the port region of the CB7]. This mismatch also induces the multi-step separation process between guest and CB7] molecules, as elucidated by molecular dynamics simulation. |
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