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The Stabilizing Effects in Gold Carbene Complexes
Author(s) -
Nunes dos Santos Comprido Laura,
Klein Johannes E. M. N.,
Knizia Gerald,
Kästner Johannes,
Hashmi A. Stephen K.
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201412401
Subject(s) - carbene , chemistry , carbon atom , density functional theory , atom (system on chip) , enyne , gold alloys , computational chemistry , photochemistry , crystallography , organic chemistry , ring (chemistry) , catalysis , alloy , computer science , embedded system
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 carbon 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.