Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 29, Pages 2140-2145Publisher
WILEY
DOI: 10.1002/jcc.23734
Keywords
gold; oxidative addition; reactivity; DFT calculations; activation strain model
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Funding
- Netherlands Organization for Scientific Research (NWO/CW), National Research School Combination-Catalysis (NRSC-C)
- Spanish MINECO [CTQ2013-44303-P, Consolider-Ingenio2010, CSD2007-00006, S2009/PPQ-1634]
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By means of density functional theory calculations, we computationally analyze the physical factors governing the oxidative addition of aryl halides to gold(I) complexes. Using the activation strain model of chemical reactivity, it is found that the strain energy associated with the bending of the gold(I) complex plays a key role in controlling the activation barrier of the process. A systematic study on how the reaction barrier depends on the nature of the aryl halide, ligand, and counteranion allows us to identify the best combination of gold(I) complex and aryl halide to achieve a feasible (i.e., low barrier) oxidative addition to gold(I), a process considered as kinetically sluggish so far. (c) 2014 Wiley Periodicals, Inc.
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