Calculation of correlation times for the. gamma. -alumina-supported molybdenum subcarbonyl, Mo(CO) sub 3 (ads)
- Virginia Polytechnic Institute and State Univ., Blacksburg (USA)
The theory of carbon-13 NMR line widths in the solid state for molecules with large chemical shift anisotropies is applied to the adsorbed molybdenum subcarbonyls Mo(CO){sub 3}(ads) and Mo(CO){sub 5}(ads). Correlation times for the rotation of the molybdenum subcarbonyl groups Mo(CO){sub 3}(ads) and Mo(CO){sub 5}(ads) on partially dehydroxylated alumina are calculated. Good agreement is obtained between data reported at observation frequencies of 15 to 75.5 MHz for carbon-13 for Mo(CO){sub 3}(ads). The correlation time for this adsorbed species is calculated to have a lower limit of 4.6 {plus minus} 0.5 ms. The presence of broad lines in the room temperature spectra for Mo(CO){sub 3}(ads) is thus explained by a slow molecular motion. Data for Mo(CO){sub 5}(ads) are available at observation frequencies of 15 to 90.5 MHz. A good fit to the experimental data is obtained assuming either long or short correlation times for this species. Thus literature estimates of <10{sup {minus}6}s for the correlation time for this species cannot be confirmed with certainty from the analysis presented here.
- OSTI ID:
- 7070052
- Journal Information:
- Journal of the American Chemical Society; (USA), Vol. 111:14; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
MOLYBDENUM COMPLEXES
NMR SPECTRA
ALUMINATES
CALCULATION METHODS
CARBONYLS
CORRELATION FUNCTIONS
DATA ANALYSIS
ORGANOMETALLIC COMPOUNDS
ALUMINIUM COMPOUNDS
COMPLEXES
FUNCTIONS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
SPECTRA
TRANSITION ELEMENT COMPLEXES
400200* - Inorganic
Organic
& Physical Chemistry
360104 - Metals & Alloys- Physical Properties