Accession Number : ADA185373

Title :   The Rhodium Carbonyl Hydride Species. A Theoretical and Experimental Investigation.

Descriptive Note : Technical rept.,

Corporate Author : AUBURN UNIV AL DEPT OF CHEMISTRY

Personal Author(s) : McKee, M L ; Dai, C H ; Worley, S D

PDF Url : ADA185373

Report Date : 22 Sep 1987

Pagination or Media Count : 27

Abstract : 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 CO2. The calculations have predicted that a bent rhodium carbonyl hydride species is much more stable than a rhodium formally species. They have also predicted that the Rh-H stretching frequency should be more than 300 /cm 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). 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.

Descriptors :   *HYDRIDES, RHODIUM, CARBONYL COMPOUNDS, CHEMICAL REACTIONS

Subject Categories : Organic Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE