CH-π and CF-π interactions lead to structural changes of N-heterocyclic carbene palladium complexes
Xiangya Xu1, Benjamin Pooi, Hajime Hirao
1Center for Nanoparticle Research, Institute for Basic Science (IBS), Seoul 151-742 (Republic of Korea); Department of Chemistry, College of Natural Sciences, Seoul National University, Seoul 151-747 (Republic of Korea); Korea Carbon Capture & Sequestration R&D Center, Daejeon 305-303 (Republic of Korea).
Abstract:
The role of CH-π and CF-π interactions in determining the structure of N-heterocyclic carbene (NHC) palladium complexes were studied using (1) H NMR spectroscopy, X-ray crystallography, and DFT calculations. The CH-π interactions led to the formation of the cis-anti isomers in 1-aryl-3-isopropylimidazol-2-ylidene-based [(NHC)2 PdX2 ] complexes, while CF-π interactions led to the exclusive formation of the cis-syn isomer of diiodobis(3-isopropyl-1-pentafluorophenylimidazol-2-ylidene) palladium(II).
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