Molecular modeling of ring-opening cross metathesis. Distributions of products for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene

The molecular modeling of the products distributions for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene at 298.15 K using the B3LYP/6-31G(d, p) level of theory reveals that the concentrations of hexa-1,5-dienes at equilibrium with cyclic and α,ω-vinyl-terminated molecules depend on the nature of cyclic diene and cis/trans ratio in linear butadiene oligomers. The selectivity of ring-opening cross metathesis of cycloocta-1,5-diene with cis-but-2-ene as chain transfer agent is higher than that with trans-but-2-ene.