European Journal of Chemistry

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

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Published: Jun 30, 2024
DOI: https://doi.org/10.5155/eurjchem.15.2.93-100.2486
Keywords:
DFT, Ionic liquid, Gold cluster, Explicit solvation, Interface chemistry, Dilution of cellobiose
Section
Research Article
Issue
Vol. 15 No. 2 (2024): June 2024
Dates
Received 2023-10-25
Accepted 2024-04-08
Published 2024-06-30
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Manohar Pillegowda
Department of Chemistry, Nagarjuna College of Engineering and Technology, Bangalore, 562 164, India
https://orcid.org/0009-0004-6047-2699
Susheela Krishnappa Lenkennavar
Department of Physics, Bangalore University, Bangalore, 560 056, India
https://orcid.org/0000-0002-5068-0564
Ganga Periyasamy
Department of Chemistry, Bangalore University, Bangalore, 560 056, India
https://orcid.org/0000-0002-8675-5935

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.


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Pillegowda, M.; Lenkennavar, S. K.; Periyasamy, G. Exploring the Influence of Ionic Liquids on Bimetallic Gold Nanoclusters and Cellobiose through DFT Analysis. Eur. J. Chem. 2024, 15, 93-100.

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Supporting Agencies

The University Grant Commission Faculty Recharge Program/(UGC-FRP(2013) Basic Scientific Research for funding and Vision group on science and technologies (VGST-KFIST-L2/GRD-1021/118/2022-23/94).
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