DFT Studies on Interaction between Bimetallic [Au2M] Clusters and Cellobiose

Publication date: Available online 28 February 2018 Source:Computational and Theoretical Chemistry Author(s): Manohar Pillegowda, Ganga Periyasamy The interactions of cellobiose with [Au2M] clusters have been studied using density functional theoretical methods. The computed Donor-Acceptor Map (DAM) analyses provide evidence for the electron donating and accepting nature of the cellobiose, [Au2M] clusters respectively. The electronic structural studies indicate that metal clusters bind with conformers of cellobiose through oxygen atom of the glycosidic bond or other hydroxyl groups. The presence of negative binding energy shows the strong bonding between the cluster and CB, where [Au2Cu] interact more efficiently than [Au3] and [Au2Ag] in a bare form. The introduction of positive charge via ionization increases the binding energy of all the systems. Further halogen and PH3 ligands in the passivation layer of the [Au2M] clusters enhance their interaction with cellobiose. The amount of charge transfer exhibited by the metal cluster after bonding with cellobiose weakens the glycosidic bond, which is reflected in the structural parameters, DAM and partial Mulliken charge values. The computed results propose that [Au2CuFPH3] cluster is binding strongly to cellobiose conformers compared to other clusters studied. Graphical abstract

Source: Computational and Theoretical Chemistry - February 28, 2018 Category: Chemistry Source Type: research