Metathesis of terpenes using the second generation Grubbs Ru-alkylidene catalysts: Computational modeling

The initiation step, self metathesis of β-pinene and its cross metathesis with (Z)-3-methylpent-2-ene have been modeled. Initiation leads to the formation of tertiary metalacarbene which undergoes nonproductive metathesis reaction with β-pinene. The self-metathesis productive reaction path is inhibited by kinetic and thermodynamic factors.