Simulation of NMR powder line shapes of quadrupolar nuclei with half-integer spin at low-symmetry sites

Journal Article · Thu Jan 25 00:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100365a019· OSTI ID:6620652

Power, W P; Wasylishen, R E ^[1]; Mooibroek, S ^[2]; Pettitt, B A; Danchura, W ^[3]

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1. Dalhousie Univ., Halifax, Nova Scotia (Canada)
2. Bruker Spectrospin (Canada) Ltd., Milton, Ontario (Canada)
3. Univ. of Winnipeg, Manitoba (Canada)

At crystallographic sites of low symmetry it is possible for the interactions governing the NMR powder line shape of half-integer spin quadrupolar nuclei to have different orientation dependences. In such cases, it is found that the NMR line shape is sensitive to the relative orientation of the quadrupolar (Q) and chemical shielding (CS) tensors. An analysis of the {sup 133}Cs NMR powder pattern of cesium chromate illustrates the importance of considering such orientation effects. For systems where second-order quadrupolar interactions influence the central (m{sub I} = 1/2 {leftrightarrow} 1/2) transition, the line shape arising from this transition also depends critically on the relative orientation of the Q and CS tensors. It is anticipated that such effects will be important for pin n/2 nuclei (n = 3,5,7, or 9) with large chemical shift ranges and quadrupole moments larger than that of {sup 133}Cs (e.g., {sup 17}O, {sup 51}V, {sup 59}Co, and {sup 63}Cu).

• OSTI ID: 6620652
• Journal Information: Journal of Physical Chemistry; (USA), Vol. 94:2; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
CESIUM COMPOUNDS
NMR SPECTRA
CESIUM 133
COMPUTERIZED SIMULATION
DATA ANALYSIS
EXPERIMENTAL DATA
MEASURING INSTRUMENTS
MEASURING METHODS
QUADRUPOLES
SYMMETRY
THEORETICAL DATA
ALKALI METAL COMPOUNDS
ALKALI METAL ISOTOPES
CESIUM ISOTOPES
DATA
INFORMATION
ISOTOPES
MULTIPOLES
NUCLEI
NUMERICAL DATA
ODD-EVEN NUCLEI
SIMULATION
SPECTRA
STABLE ISOTOPES
400200* - Inorganic
Organic
& Physical Chemistry
360102 - Metals & Alloys- Structure & Phase Studies