title: Solid-state 13C NMR and quantum chemical investigation of metal diene complexes.
abstract: This paper presents novel measurements and calculations of the olefinic (13)C chemical shift tensor principal values in several metal diene complexes. The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds. These shifts are highly anisotropic, with the largest ones observed in the less shielded principal components and the smallest ones in the most shielded principal components of the tensor. The orientations of the principal components of the tensors remain, within 10 degrees , at their directions in ethylene and other olefinic compounds. The calculations, performed using the GIAO method and the LanDZ pseudopotential basis set, show good agreement with the experiments, and were used to establish definite evidence for the existence of a Cl-bridge structure in the bicyclo[2.2.1]hepta-2,5-diene (BCHD)dichlororuthenium(II) polymer.
authors: Departments of Chemistry, University of Utah, 201 S. President's Circle, Salt Lake City, UT 84112, USA.
authors: Zhiru
authors: Z
authors: Ma
authors: Julio C
authors: JC
authors: Facelli
authors: Ronald J
authors: RJ
authors: Pugmire
authors: Brian C
authors: BC
authors: Dunn
authors: Gregory C
authors: GC
authors: Turpin
authors: Edward M
authors: EM
authors: Eyring
authors: Richard D
authors: RD
authors: Ernst
mesh_terms: D000466:Alkadienes / Q000737:chemistry*; D016880:Anisotropy; D002247:Carbon Isotopes; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D019216:Metals, Heavy / Q000737:chemistry*; D008982:Molybdenum / Q000737:chemistry; D009636:Norbornanes / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry; D010984:Platinum / Q000737:chemistry; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry
chemical_list: D000466:Alkadienes; D002247:Carbon Isotopes; D008024:Ligands; D019216:Metals, Heavy; D009636:Norbornanes; D009942:Organometallic Compounds; C439868:1,5-cyclooctadiene; D010984:Platinum; D010165:Palladium; D012428:Ruthenium; D008982:Molybdenum; C048294:2,5-norbornadiene