Rhodium carbonyl hydride species. A theoretical and experimental investigation
Journal Article
·
· J. Phys. Chem.; (United States)
A theoretical investigation (ab initio) and experimental data have been combined in an attempt to characterize the rhodium carbonyl hydride species which has been shown previously in these laboratories and in those of Solymosi to be a long-lived surface species for supported rhodium in the catalytic hydrogenation reactions for CO and CO/sub 2/. The calculations have predicted that a bent rhodium carbonyl hydride species is much more stable than a rhodium formyl species. They have also predicted that the Rh-H stretching frequency should be more than 300 cm/sup -1/ lower than the C-O stretching frequency for the rhodium carbonyl hydride species. This prediction is at odds with assigned Rh-H stretching frequencies for Rh organometallic complexes which place Rh-H and C-O stretching frequencies in the same region of the spectrum (2000-2200 cm/sup -1/). The experimental data are not conclusive on this point. The calculations do satisfactorily rationalize the enhanced dissociation of the C-O bond for the rhodium carbonyl hydride species caused by the presence of the hydride moiety.
- Research Organization:
- Auburn Univ., AL (USA)
- OSTI ID:
- 7256292
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:5; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
090121 -- Hydrocarbon Fuels-- Chemical Synthesis-- (1976-1989)
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CARBONYLS
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHALCOGENIDES
CHEMICAL REACTIONS
DATA
DEUTERIUM COMPOUNDS
DIMENSIONS
ENERGY
EXPERIMENTAL DATA
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGENATION
INFORMATION
INFRARED SPECTRA
LENGTH
METHANATION
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
POTENTIALS
REFRACTORY METAL COMPOUNDS
RHODIUM COMPOUNDS
RHODIUM HYDRIDES
SPECTRA
STRUCTURAL CHEMICAL ANALYSIS
TRANSITION ELEMENT COMPOUNDS
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CARBONYLS
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHALCOGENIDES
CHEMICAL REACTIONS
DATA
DEUTERIUM COMPOUNDS
DIMENSIONS
ENERGY
EXPERIMENTAL DATA
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGENATION
INFORMATION
INFRARED SPECTRA
LENGTH
METHANATION
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
POTENTIALS
REFRACTORY METAL COMPOUNDS
RHODIUM COMPOUNDS
RHODIUM HYDRIDES
SPECTRA
STRUCTURAL CHEMICAL ANALYSIS
TRANSITION ELEMENT COMPOUNDS