Facey, G. and Gusev, D. and Morris, R. H. and Macholl, S. and Buntkowsky, G. (2000):
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.
In: Physical Chemistry Chemical Physics, 2 (5), pp. 935-941. [Article]
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: | English |
| 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 |
| Journal 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 Department of Chemistry 07 Department of Chemistry > Physical Chemistry |
| Date Deposited: | 27 Oct 2014 20:39 |
| Official URL: | http://apps.webofknowledge.com/full_record.do?product=WOS&se... |
| Additional Information: | 285HB Times Cited:26 Cited References Count:78 |
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