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-t...

Full description

Saved in:
Bibliographic Details
Published in:Tetrahedron 2002-06, Vol.58 (24), p.4817-4824
Main Authors: Tlenkopatchev, Mikhail A., Vargas, Sergio Martinez, Fomine, Serguei
Format: Article
Language:English
Subjects:
ab initio calculations
cycloocta-1,5-diene
ethenolysis
hexa-1,5-diene
isomers
products distributions
selectivity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. Graphic
ISSN:0040-4020
1464-5416
DOI:10.1016/S0040-4020(02)00449-0