Ru(0)触媒による共役ジエンとヘテロ環状化合物のクロスカップリング反応機構の理論的解明

Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydrofuran by a Ru(0) complex, Ru(η6-naphthalene) (η4–1,5-COD), were performed computationally. The rate-determining steps of main and side reactions are different mechanisms, and correspond to the reducti...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2016, Vol.15(6), pp.215-216
Main Authors: 出口, 光, 西久保, 椋, 大槻, 恒太, 駒崎, 弘樹, 川内, 進
Format: Article
Language:Japanese
Subjects:
Catalysis
Chemical reactions
cross-dimerization
DFT calculations
Naphthalene
oxidative coupling
Reaction mechanisms
reductive elimination
Ru complex
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Summary:Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydrofuran by a Ru(0) complex, Ru(η6-naphthalene) (η4–1,5-COD), were performed computationally. The rate-determining steps of main and side reactions are different mechanisms, and correspond to the reductive elimination step and the oxidative coupling step, respectively. This suggests that the yield of the main product may be improved by modification of the heterocyclic compound or catalyst structure. In addition, the computational studies predicted that cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydropyrrole may occur via a similar reaction mechanism.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2016-0055