Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 134, Issue 3, Pages 1464-1467Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja2108728
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Funding
- National Science Foundation [CHE-1059084, CHE-1048404]
- Natural Science Foundation of China [21103094]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1059084] Funding Source: National Science Foundation
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The mechanism and origins of Z-selectivity in olefin metathesis with chelated Ru catalysts were explored using density functional theory. The olefin approaches from the side position of the chelated Ru catalysts, in contrast to reactions with previous unchelated Ru catalysts that favor the bottom-bound pathway. Steric repulsions between the substituents on the olefin and the N-substituent on the N-heterocyclic carbene ligand lead to highly selective formation of the Z product.
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