DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst.

The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl(2)(Phoban-Cy)(2)(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst [RuCl(2)(PCy(3))(2)(=CHPh)]. At the GGA-PW91/DNP level, the geometry optimization of all the participating species and the PES scans of the various activation and catalytic cycles in the dissociative mechanism were performed. The formation of the catalytically active heptylidene species is kinetically and thermodynamically favored, while the formation of trans-tetradecene is thermodynamically favored.