The effect of adsorption and grafting on the acidity of [(HSO3)C3C1im]+[Cl]− on the surface of (SiO2)4O2H4 clusters

Publication date: Available online 30 December 2019Source: Journal of Molecular Graphics and ModellingAuthor(s): Qiusheng Yang, Hansen Yang, Xiaoshu Ding, Wei Xue, Shujuan SunAbstractBoth adsorption and graft of active components on the surface of the silica are paramount methods for preparing heterogeneous catalysts. In this paper, the acidity of [(HSO3)C3C1im]+[Cl]− adsorbed and grafted on the surface of silica clusters was calculated at the level of B3LYP-d3/6-311++g(d, p). The results showed that both methods can enhance the acidity of the ionic liquids (ILs). The hydroxyl group on the carrier surface can increase the acidity, and moreover the acidity increases with the number of hydroxyl group. Besides, geometric parameters, ESP, topology and NBO analysis proved that the ILs acidity on the hydroxyl-free surface was mainly influenced by the interaction between –SO3 group and cluster surface. And yet the ILs acidity on the hydroxylated surface changes followed with the moderate strength hydrogen bond between the ILs and cluster surface.Graphical abstractThe acidity of [(HSO3)C3C1im]+[Cl]− adsorpted and grafted on the surface of (SiO2)4O2H4 clusters.(white: H gray: C red: O green: Cl blue: N yellow: S).
Source: Journal of Molecular Graphics and Modelling - Category: Molecular Biology Source Type: research