Quantum-chemical study on the mechanism of catalytic dimerization of norbornadiene in the presence of hydride nickel(I) complex

[2+2]-Cyclodimerization of norbornadiene to pentacyclic products with exo - trans ( cis )- exo structure in the presence of model catalytically active η 4 -norbornadiene nickel hydride complex was simulated at the DFT/PBE level of theory. According to the calculations, the rate-determining step in t...

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Bibliographic Details
Published in:Russian journal of organic chemistry 2013-03, Vol.49 (3), p.345-349
Main Authors: Shamsiev, R. S., Drobyshev, A. V., Flid, V. R.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Organic Chemistry
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Summary:[2+2]-Cyclodimerization of norbornadiene to pentacyclic products with exo - trans ( cis )- exo structure in the presence of model catalytically active η 4 -norbornadiene nickel hydride complex was simulated at the DFT/PBE level of theory. According to the calculations, the rate-determining step in the cyclodimerization process is reductive elimination of the metallacycle whose decomposition yields norbornadiene dimer. The formation of cis -dimer is unfavorable for both kinetic and thermodynamic reasons.
ISSN:1070-4280
1608-3393
DOI:10.1134/S1070428013030056