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Bonding of Gold with Unsaturated Species
Author(s) -
Nava Paola,
HagebaumReignier Denis,
Humbel Stéphane
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201101065
Subject(s) - alkene , alkyne , phosphine , carbene , chemistry , cationic polymerization , ab initio , gold compounds , substrate (aquarium) , catalysis , computational chemistry , photochemistry , combinatorial chemistry , organic chemistry , geology , oceanography
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.