The Pincer Ligand Supported Ruthenium Catalysts for Acetylene Hydrochlorination: Molecular Mechanisms from Theoretical Insights

نویسندگان

چکیده

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 interaction between catalysts reactants has been evaluated, indicating that (pincer)RuIICl2 platform supports electrophilic proton-ruthenation of C2H2. Energy decomposition studies further illustrate electron-rich property center, which can increase negative charge C2H2 via 4d-electron backdonation. Thus, reaction is favored due to lower energetic barriers. By improving electron-donating ability ligands, this lowering barriers enhanced. Therefore, with milder conditions higher activity designed.

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ژورنال

عنوان ژورنال: Catalysts

سال: 2022

ISSN: ['2073-4344']

DOI: https://doi.org/10.3390/catal13010031