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- W4313261057 abstract "Pincer ligand supported RuII chloride complexes may be used for acetylene hydrochlorination as non-mercury molecular catalysts. Based on theoretical calculations, the catalytic mechanism and the interaction between catalysts and reactants has been evaluated, indicating that the (pincer)RuIICl2 platform supports electrophilic proton-ruthenation of C2H2. Energy decomposition studies further illustrate the electron-rich property of the RuII center, which can increase the negative charge of C2H2 via 4d-electron backdonation. Thus, the electrophilic reaction mechanism is favored due to lower energetic barriers. By improving the electron-donating ability of ligands, this lowering of energetic barriers can be enhanced. Therefore, non-mercury catalysts for acetylene hydrochlorination with milder reaction conditions and higher catalytic activity can be designed." @default.
- W4313261057 created "2023-01-06" @default.
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- W4313261057 date "2022-12-24" @default.
- W4313261057 modified "2023-09-25" @default.
- W4313261057 title "The Pincer Ligand Supported Ruthenium Catalysts for Acetylene Hydrochlorination: Molecular Mechanisms from Theoretical Insights" @default.
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- W4313261057 doi "https://doi.org/10.3390/catal13010031" @default.
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