title: CH-π and CF-π interactions lead to structural changes of N-heterocyclic carbene palladium complexes.
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).
authors.affiliation: Center 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).
authors.forename: Xiangya
authors.initials: X
authors.lastname: Xu
authors.forename: Benjamin
authors.initials: B
authors.lastname: Pooi
authors.forename: Hajime
authors.initials: H
authors.lastname: Hirao
authors.forename: Soon Hyeok
authors.initials: SH
authors.lastname: Hong
mesh_terms: D002244:Carbon / Q000737:chemistry; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005461:Fluorine / Q000737:chemistry; D006571:Heterocyclic Compounds / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry; D008968:Molecular Conformation; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D056831:Coordination Complexes; D006571:Heterocyclic Compounds; C030011:carbene; D005461:Fluorine; D010165:Palladium; D002244:Carbon; D006859:Hydrogen; D008697:Methane
keywords: conformation analysis; hydrogen bonds; noncovalent interactions; palladium; π interactions