Exploring the influence of ionic liquids on bimetallic gold nanoclusters and cellobiose through DFT analysis

Abstract

We conducted density functional theory (DFT) studies to investigate the potential cleavage of cellobiose into smaller fragments in an ecofriendly manner using bimetallic nanoclusters in an ionic liquid (IL) medium. The presence of IL solvent layers notably influences the behavior of gold clusters during the binding. Our study involves the simultaneous consideration of metal clusters and ILs to compute cellobiose structures. Our computational analysis reveals weak interactions between IL and cellobiose, whereas metal clusters exhibit robust binding to cellobiose via glycosidic oxygen. Introducing heterogeneity in metal clusters enhances their binding to cellobiose. Incorporation of hetero-metals induces polarization in the clusters, leading to dipole formation, as indicated by the electrostatic potential maps of halogenated clusters. Among the investigated clusters, those containing [Au3Br(6IL)] exhibit notably strong binding to cellobiose, weakening the glycosidic bond by up to 7%. However, despite the strong interaction with metal clusters in an IL solvent, cleavage of the glycosidic bond remains elusive.