Deactivation of the Shvo Catalyst by Ammonia: Synthesis, Characterization, and Modeling

The novel stable Shvo ammonia complex [2,3,4,5-Ph4(η4-C4CO)]Ru(CO)2(NH3) (6) has been isolated in high yield in the catalytic alkylation of aniline with hexylamine. It has been characterized by X-ray analysis and density functional theory computation. The thermodynamic stability of Shvo-like ruthenium complexes with primary, secondary, and tertiary amines has been computed and compared. Calculations confirmed the high stability of this ruthenium ammonia complex.