Glucose interaction with Au, Ag, and Cu clusters: Theoretical investigation
Article first published online: 5 MAY 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 8, pages 1062–1070, 15 April 2013
How to Cite
Jamshidi, Z., Farhangian, H. and Tehrani, Z. A. (2013), Glucose interaction with Au, Ag, and Cu clusters: Theoretical investigation. Int. J. Quantum Chem., 113: 1062–1070. doi: 10.1002/qua.24122
- Issue published online: 6 MAR 2013
- Article first published online: 5 MAY 2012
- Manuscript Accepted: 12 MAR 2012
- Manuscript Revised: 10 MAR 2012
- Manuscript Received: 25 DEC 2011
- metal clusters;
- density functional theory
Interactions of α-D-glucose with gold, silver, and copper metal clusters are studied theoretically at the density functional theory (CAM-B3LYP) and MP2 levels of theory, using trimer clusters as simple catalytic models for metal particles as well as investigating the effect of cluster charge by studying the interactions of cationic and anionic gold clusters with glucose. The bonding between α-D-glucose and metal clusters occurs by two major bonding factors; the anchoring of M atoms (M = Cu, Ag, and Au) to the O atoms, and the unconventional M…HO hydrogen bond. Depending on the charge of metal clusters, each of these bonds contributes significantly to the complexation. Binding energy calculations indicate that the silver cluster has the lowest and gold cluster has the highest affinity to interact with glucose. Natural bond orbital analysis is performed to calculate natural population analysis and charge transfers in the complexes. Quantum theory of atoms in molecules was also applied to interpret the nature of bonds. © 2012 Wiley Periodicals, Inc.