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H-2 MAS NMR of strongly dipolar coupled deuterium pairs in transition metal dihydrides: extracting dipolar coupling and quadrupolar tensor orientations from the lineshape of spinning sidebands

Facey, G. and Gusev, D. and Morris, R. H. and Macholl, S. and Buntkowsky, G. :
H-2 MAS NMR of strongly dipolar coupled deuterium pairs in transition metal dihydrides: extracting dipolar coupling and quadrupolar tensor orientations from the lineshape of spinning sidebands.
[Online-Edition: <Go to ISI>://WOS:000085382700001]
In: Physical Chemistry Chemical Physics, 2 (5) pp. 935-941.
[Article] , (2000)

Official URL: <Go to ISI>://WOS:000085382700001

Abstract

A selectively D-2 labeled transition metal dihydride, Os(D-2)(Cl)(2)(CO)((PPr3)-Pr-i)(2), was synthesized and studied by H-2 magic angle spinning (MAS) NMR spectroscopy. It was found that the interference between the quadrupolar and homonuclear dipolar interaction results in a characteristic lineshape of the MAS sidebands. The basic properties of the interference of homonuclear dipolar and quadrupolar coupling on the H-2 NMR lineshape were elucidated, using average Hamiltonian theory, and exact simulations of the experiments were achieved by stepwise integration of the equation of motion of the density matrix. These simulations show that it is possible to determine the size of the dipolar interaction and thus the D-D distance from the lineshape of the sidebands.

Item Type: Article
Erschienen: 2000
Creators: Facey, G. and Gusev, D. and Morris, R. H. and Macholl, S. and Buntkowsky, G.
Title: H-2 MAS NMR of strongly dipolar coupled deuterium pairs in transition metal dihydrides: extracting dipolar coupling and quadrupolar tensor orientations from the lineshape of spinning sidebands
Language: German
Abstract:

A selectively D-2 labeled transition metal dihydride, Os(D-2)(Cl)(2)(CO)((PPr3)-Pr-i)(2), was synthesized and studied by H-2 magic angle spinning (MAS) NMR spectroscopy. It was found that the interference between the quadrupolar and homonuclear dipolar interaction results in a characteristic lineshape of the MAS sidebands. The basic properties of the interference of homonuclear dipolar and quadrupolar coupling on the H-2 NMR lineshape were elucidated, using average Hamiltonian theory, and exact simulations of the experiments were achieved by stepwise integration of the equation of motion of the density matrix. These simulations show that it is possible to determine the size of the dipolar interaction and thus the D-D distance from the lineshape of the sidebands.

Journal or Publication Title: Physical Chemistry Chemical Physics
Volume: 2
Number: 5
Uncontrolled Keywords: nuclear-magnetic-resonance quantum-mechanical exchange dihydrogen complexes rotating solids molecular-hydrogen crystal-structure ligand spectroscopy hydride homonuclear
Divisions: 07 Fachbereich Chemie > Physical Chemistry
07 Fachbereich Chemie
Date Deposited: 27 Oct 2014 20:39
Official URL: <Go to ISI>://WOS:000085382700001
Additional Information:

285HB Times Cited:26 Cited References Count:78

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