Thermodynamic Stability of [60]Fullerene and 纬-Cyclodextrin Complex in Aqueous Solution: Free Energy Simulation

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• 作者：Shunsuke Mieda ; Atsushi Ikeda ; Yasushi Shigeri ; Wataru Shinoda
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：June 12, 2014
• 年：2014
• 卷：118
• 期：23
• 页码：12555-12561
• 全文大小：374K
• 年卷期：v.118,no.23(June 12, 2014)
• ISSN：1932-7455

文摘

Using a supramolecular approach, water-soluble fullerenes were developed to increase the applicability of fullerenes in aqueous environments. 纬-Cyclodextrin bicapped fullerene (C₆₀路纬-CD) complex was proposed as one of the strong candidates to show high solubility and stability in aqueous solution. In this work, a series of free energy simulations of C₆₀路纬-CD complex in both water and aqueous DMSO solution has been carried out to understand the effect of solvents on the thermodynamic stability of the complex. A high stability of the complex was observed in these solvents, although the stability was slightly reduced by the addition of DMSO to aqueous solution. The reduced stability in DMSO was illuminated by the change of complex structure, as well as solvation structure. The two-dimensional free energy map for the dissociation of the C₆₀路纬-CD complex elucidated a possible pathway for a dissociation of single 纬-CD from the C₆₀路纬-CD complex. The information obtained on the molecular viewpoint might be useful to design a new stable water-soluble complex based on fullerene derivatives.