Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study. Issue 12 (28th March 2015)

• Record Type: Journal Article
• Authors: Han, You; Sun, Mengxia; Li, Wei; Zhang, Jinli
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 12(2015)
• Page Start: 7720
• Page End: 7730
• Publication Date: 2015-03-28
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp00231a
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgjbg58qdc" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />Among Ru₃Cl₉, Ru₃Cl₇, Ru₅Cl₇, Ru₃Cl₃ and Ru₃ catalytic models, Ru₅Cl₇ performs best. In Ru₅Cl₇, the low chloride-coordinated Ru is responsible for activating reactants and adding H to C₂H₂, while the high coordinated is responsible for providing Cl to C₂H₃˙.</p> </abstract>