Electronic and molecular structures of pentaammineruthenium pyridine and benzonitrile complexes as a function of oxidation state

Journal Article · Wed Jul 02 04:00:00 EDT 1997 · Inorganic Chemistry

DOI:https://doi.org/10.1021/ic9700967· OSTI ID:576409

Shin, Yeung-gyo; Szalda, D J; Brunschwig, B S ^[1]

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1. 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 Laboratory (BNL), Upton, NY
• DOE Contract Number: AC02-76CH00016
• OSTI ID: 576409
• Journal Information: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 14 Vol. 36; ISSN 0020-1669; ISSN INOCAJ
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BOND LENGTHS
CRYSTALLOGRAPHY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
MOLECULAR STRUCTURE
NITRILES
OXIDATION
PYRIDINE
RUTHENIUM COMPOUNDS