TY - JOUR
T1 - The Stabilizing Effects in Gold Carbene Complexes
AU - Nunes dos Santos Comprido, Laura
AU - Klein, Johannes E.M.N.
AU - Knizia, Gerald
AU - Kästner, Johannes
AU - Hashmi, A. Stephen K.
N1 - Publisher Copyright:
© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2015/8/1
Y1 - 2015/8/1
N2 - Bonding and stabilizing effects in gold carbene complexes are investigated by using Kohn-Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π-stabilizing effects of organic substituents at the carbene rbon atom coordinated to the gold atom are evaluated for a series of recently isolated and characterized complexes, as well as intermediates of prototypical 1,6-enyne cyclization reactions. The results indicate that these effects are of particular importance for gold complexes especially because of the low π-backbonding contribution from the gold atom.
AB - Bonding and stabilizing effects in gold carbene complexes are investigated by using Kohn-Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π-stabilizing effects of organic substituents at the carbene rbon atom coordinated to the gold atom are evaluated for a series of recently isolated and characterized complexes, as well as intermediates of prototypical 1,6-enyne cyclization reactions. The results indicate that these effects are of particular importance for gold complexes especially because of the low π-backbonding contribution from the gold atom.
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U2 - 10.1002/anie.201412401
DO - 10.1002/anie.201412401
M3 - Article
AN - SCOPUS:84939569241
SN - 1433-7851
VL - 54
SP - 10336
EP - 10340
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 35
ER -