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Orientations of the principal components of electric field gradients and internal motions in dihydrogen ligands from the 2 H T 1 NMR relaxation data in solution
Author(s) -
Bakhmutov Vladimir I.
Publication year - 2004
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1313
Subject(s) - chemistry , electric field gradient , relaxation (psychology) , deuterium , principal axis theorem , coupling constant , nuclear magnetic resonance spectroscopy , nmr spectra database , spin–lattice relaxation , field (mathematics) , deuterium nmr , spin–spin relaxation , spectral line , nuclear magnetic resonance , crystallography , computational chemistry , electric field , atomic physics , stereochemistry , physics , quantum mechanics , psychology , social psychology , geometry , mathematics , pure mathematics , nuclear quadrupole resonance
Abstract The deuterium spin–lattice relaxation times in (D 2 ) ligands of W, Ru and Os complexes are reviewed and analyzed in terms of the fast internal (D 2 ) motions: free rotation, librations and 180° jumps. The analysis was performed using quadrupolar coupling constant ( DQCC ) parameters taken from the solid‐state 2 H 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 Copyright © 2003 John Wiley & Sons, Ltd.