Journal
CHEMPHYSCHEM
Volume 13, Issue 8, Pages 2090-2096Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201101065
Keywords
ab initio calculations; alkenes; alkynes; density functional calculations; gold
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Interactions of gold(I) catalysts with alkenes and alkynes are analyzed. Neutral chlorido, and cationic phosphine and N-heterocyclic carbene complexes are studied. High-level ab initio calculations are performed to benchmark the accuracy of popular DFT methods. Donation and backdonation contributions in the bond between the gold fragment and the alkene/alkyne substrate are discussed. These contributions depend on the nature of the gold fragment, but also on the substituents on the alkene/alkyne.
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