Premium
Inside Cover: Mechanism of the Aerobic Homocoupling of Phenylboronic Acid on Au 20 − : A DFT Study (Chem. Asian J. 11/2015)
Author(s) -
Karanjit Sangita,
Ehara Masahiro,
Sakurai Hidehiro
Publication year - 2015
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201500993
Subject(s) - catalysis , chemistry , phenylboronic acid , adsorption , density functional theory , reaction mechanism , reductive elimination , mechanism (biology) , computational chemistry , crystallography , medicinal chemistry , photochemistry , stereochemistry , combinatorial chemistry , organic chemistry , physics , quantum mechanics
A successful model nanocluster (NC) Au 20 − is used for the Au:[poly( N ‐vinylpyrrolidin‐2‐one)] catalyst to study the mechanism of the Au NC‐catalyzed homocoupling of ArB(OH) 2 by DFT calculations. Oxygen and water enhance the adsorption and activation of the C−B bond, and top or facet sites of Au NC assist reductive elimination through a spillover process. The results are useful for the design of other coupling reactions with Au NC. More information can be found in the Full Paper on page 2397 by Hidehiro Sakurai et al. (DOI: 10.1002/asia.201500535).