The Stabilizing Effects in Gold Carbene Complexes

被引：90
|
作者：
Comprido, Laura Nunes dos Santos [1 ]
Klein, Johannes E. M. N. [2 ]
Knizia, Gerald [3 ]
Kaestner, Johannes [2 ]
Hashmi, A. Stephen K. [1 ,4 ]
机构：
[1] Heidelberg Univ, Inst Organ Chem, D-69120 Heidelberg, Germany
[2] Univ Stuttgart, Inst Theoret Chem, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
[3] Penn State Univ, Dept Chem, University Pk, PA 16802 USA
[4] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 21589, Saudi Arabia
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2015年 / 54卷 / 35期
关键词：
alkenes; alkynes; carbene ligands; computational chemistry; gold; CATALYZED CYCLOISOMERIZATIONS; SKELETAL REARRANGEMENT; PLATINUM CATALYSIS; BASIS-SETS; 1,6-ENYNES; CARBONYL; CYCLIZATION; MECHANISMS; CHARACTER; REVEALS;
D O I：
10.1002/anie.201412401
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 p-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 pi-backbonding contribution from the gold atom.
引用
收藏
页码：10336 / 10340
页数：5
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