Center for Computational Quantum Chemistry, University of Georgia Athens, Georgia 30602, United States .
J Am Chem Soc. 2014 Apr 16;136(15):5535-8. doi: 10.1021/ja412770h. Epub 2014 Apr 7.
The role of a widely employed additive (AgOAc) in a palladium acetate-catalyzed ortho-C-H bond activation reaction has been examined using the M06 density functional theory. A new hetero-bimetallic Pd-(μ-OAc)3-Ag is identified as the most likely active species. This finding could have far-reaching implications with respect to the notion of the active species in palladium catalysis in the presence of other metal salt additives.
使用 M06 密度泛函理论研究了一种广泛应用的添加剂（AgOAc）在醋酸钯催化的邻位 C-H 键活化反应中的作用。鉴定出一种新的异双金属 Pd-(μ-OAc)3-Ag 作为最可能的活性物种。这一发现可能对钯催化中存在其他金属盐添加剂时的活性物种概念产生深远影响。
