Journal
ORGANOMETALLICS
Volume 27, Issue 18, Pages 4600-4610Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om800094k
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Funding
- ITU Informatics Institute High Performance Computing Center
- UYBHM [20202007]
- TUBITAK [104T403, 105E067]
- ITU Research Fund [30631]
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The mechanism of the copper(I)-catalyzed olefin cyclopropanation reaction with dimethyl diazomalonate has been extensively investigated using the DFT method at B3LYP/6-31G* and BP86/SDD/6-31G* levels. All the possible pathways leading first to a metal carbene and then to the cyclopropane product have been studied with ethene as a model substrate and their energetics are demonstrated. Then the suggested mechanisms were applied to a real system: namely, 2,2-dimethyl-4,7-dihydro-1,3-dioxepine.
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