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Glucose interaction with Au, Ag, and Cu clusters: Theoretical investigation
Author(s) -
Jamshidi Zahra,
Farhangian Hossien,
Tehrani Zahra Aliakbar
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24122
Subject(s) - chemistry , natural bond orbital , cluster (spacecraft) , trimer , density functional theory , metal , atoms in molecules , binding energy , hydrogen bond , gold cluster , molecule , computational chemistry , copper , cationic polymerization , molecular orbital , chemical physics , crystallography , atomic physics , organic chemistry , dimer , physics , computer science , programming language
Abstract 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.