A Comparative DFT Study for Ruthenium
نویسندگان
چکیده
منابع مشابه
Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study.
A DFT investigation into the mechanism for the decomposition of Grubbs 2nd generation pre-catalyst (2) in the presence of methanol, is presented. Gibbs free energy profiles for decomposition of the pre-catalyst (2) via two possible mechanisms were computed. We predict that decomposition following tricyclohexylphosphane dissociation is most favoured compared to direct decomposition of the pre-ca...
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ژورنال
عنوان ژورنال: Journal of the Turkish Chemical Society Section A: Chemistry
سال: 2020
ISSN: 2149-0120
DOI: 10.18596/jotcsa.568062