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Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study

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Zeitschriftentitel: Physical Chemistry Chemical Physics
Personen und Körperschaften: Han, You, Sun, Mengxia, Li, Wei, Zhang, Jinli
In: Physical Chemistry Chemical Physics, 17, 2015, 12, S. 7720-7730
Medientyp: E-Article
Sprache: Englisch
veröffentlicht:
Royal Society of Chemistry (RSC)
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Zusammenfassung: <p>Among Ru<sub>3</sub>Cl<sub>9</sub>, Ru<sub>3</sub>Cl<sub>7</sub>, Ru<sub>5</sub>Cl<sub>7</sub>, Ru<sub>3</sub>Cl<sub>3</sub> and Ru<sub>3</sub> catalytic models, Ru<sub>5</sub>Cl<sub>7</sub> performs best. In Ru<sub>5</sub>Cl<sub>7</sub>, the low chloride-coordinated Ru is responsible for activating reactants and adding H to C<sub>2</sub>H<sub>2</sub>, while the high coordinated is responsible for providing Cl to C<sub>2</sub>H<sub>3</sub>˙.</p>
Umfang: 7720-7730
ISSN: 1463-9076
1463-9084
DOI: 10.1039/c5cp00231a