Article

Synthesis and characterization of ruthenium bis-bipyridine mono- and disulfinato complexes.

Department of Chemistry, York University, 4700 Keele Street, Toronto, Ontario M3J 1P3, Canada.
Inorganic Chemistry (impact factor: 4.6). 04/2009; 48(5):2018-27. DOI:10.1021/ic801898t pp.2018-27
Source: PubMed

ABSTRACT Reaction of cis-Ru(bpy)(2)Cl(2) with 1,2-benzenedithiol afforded a monosulfhydryl-monosulfinate complex, [Ru(bpy)(2)(S.SO(2))] (1). Complex 1 readily undergoes oxidation when treated with 30% H(2)O(2) and also upon exposure to atmospheric O(2) (rapidly in bright light) to afford the disulfinate complex, [Ru(bpy)(2)(SO(2.)SO(2))] (2). Complexes 1 and 2 were studied using various analytical techniques including elemental analysis, UV-vis, mass spectroscopy, NMR, IR spectroscopy, cyclic voltammetry, X-ray crystallography (for 2). Density functional theory computation was employed with extended charge decomposition and natural population analyses. The agreement between the observed electronic spectrum and that predicted by time dependent DFT, and between the observed infrared spectrum and that predicted by DFT, is truly exceptional. These molecules are relevant to the very unusual active site in the metalloenzyme nitrile hydratase.

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Keywords

bright light
 
Complexes 1
 
cyclic voltammetry
 
Density functional theory computation
 
disulfinate complex
 
elemental analysis
 
IR spectroscopy
 
mass spectroscopy
 
metalloenzyme nitrile hydratase
 
monosulfhydryl-monosulfinate complex
 
natural population analyses
 
observed electronic spectrum
 
time dependent DFT
 
unusual active site