Abstract
The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).
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CITATION STYLE
Poater, A., Pump, E., Vummaleti, S. V. C., & Cavallo, L. (2014). The right computational recipe for olefin metathesis with ru-based catalysts: The whole mechanism of ring-closing olefin metathesis. Journal of Chemical Theory and Computation, 10(10), 4442–4448. https://doi.org/10.1021/ct5003863
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