Elucidating the mechanism of binding of chromate to cucurbit[6]uril: a DFT study

作者：Sundararajan Mahesh; Ghosh Swapan K^*

来源：Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2012, 72(3-4): 437-441.

DOI：10.1007/s10847-011-0008-5

• Chromate
• Cucurbituril
• Density functional theory
• Binding affinity
• Solvation and mechanism

We report the binding of chromate, a toxic heavy metal ion to the macrocyclic host molecule, cucurbituril using density functional theory. Due to the anionic nature of the guest molecule and the portals of the host molecule, we propose that the binding mechanism should be assisted by cations. The calculated barrier for chromate binding to cucurbituril is found to be similar to 17 kcal mol(-1). The large barrier can be attributed to portal opening of the host molecule, electrostatic repulsion between the guest molecule and the portals of the host molecule and the solvent re-organization around guest molecule.

• 出版日期2012-4