Electronic and molecular structures of pentaammineruthenium pyridine and benzonitrile complexes as a function of oxidation state
- Brookhaven National Lab., Upton, NY (United States); and others
The structures of (NH{sub 3}){sub 5}Ru{sup II}L{sup 2+} and (NH{sub 3}){sub 5}Ru{sup III}L{sup 3+} complexes (L = pyridine or benzonitrile) were determined by X-ray crystallography. The structural data yield a comprehensive set of parameters for modeling and interpreting electron transfer barriers. The potential energy surface for (NH{sub 3}){sub 5}Ru{sup II}(py){sup 2+} and the dependence of orbital energies and metal-ligand coupling on the Ru-NH{sub 3} and Ru-N(L) distances were calculated using INDO. The results of the calculations justify neglect of the nuclear configuration dependence of (NH{sub 3}){sub 5}Ru{sup II}-L couplings in calculating Ru(II)-Ru-(III) coupling elements in ligand-bridged binuclear systems.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- DOE Contract Number:
- AC02-76CH00016
- OSTI ID:
- 576409
- Journal Information:
- Inorganic Chemistry, Vol. 36, Issue 14; Other Information: PBD: 2 Jul 1997
- Country of Publication:
- United States
- Language:
- English
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