title: Orientations of the principal components of electric field gradients and internal motions in dihydrogen ligands from the 2H T1 NMR relaxation data in solution.
abstract: The deuterium spin-lattice relaxation times in (D2) ligands of W, Ru and Os complexes are reviewed and analyzed in terms of the fast internal (D2) motions: free rotation, librations and 180 degrees jumps. The analysis was performed using quadrupolar coupling constant (DQCC) parameters taken from the solid-state 2H NMR spectra and density function theory calculations. It is shown that the calculated DQCC values can be corrected for further use in interpretations of deuterium relaxation times for Ru and Os dihydrogen complexes. The resulting data led to a criterion for using the relaxation data to distinguish fast-spinning dihydrogen ligands. It is shown that the principal components of electric field gradient tensors at D in the dihydrogen ligands are oriented closer to M-D directions.
authors.affiliation: Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842-3012, USA. bakhmoutov@mail.chem.tamu.edu
authors.forename: Vladimir I
authors.initials: VI
authors.lastname: Bakhmutov
mesh_terms: D019992:Databases as Topic; D003903:Deuterium; D004574:Electromagnetic Fields; D006859:Hydrogen / Q000737:chemistry*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D019216:Metals, Heavy / Q000737:chemistry*; D009038:Motion; D009942:Organometallic Compounds / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013997:Time Factors
chemical_list: D008024:Ligands; D019216:Metals, Heavy; D009942:Organometallic Compounds; D012996:Solutions; D006859:Hydrogen; D003903:Deuterium