Paired interacting orbitals (PIO) study of molybdena-alumina system active in alkene metathesis

详细信息    查看全文

• 作者：Jarosł ; aw H ; zlik ; Akinobu Shiga ; Joanna Kondzioł ; ka
• 关键词：Molybdenum ; Alumina ; Catalyst ; Metathesis ; Paired interacting orbitals
• 刊名：Journal of Molecular Catalysis A: Chemical
• 出版年：2008
• 出版时间：2 April 2008
• 年：2008
• 卷：284
• 期：1-2
• 页码：8-15
• 全文大小：585 K

文摘

The first step of the catalytic cycle of ethene metathesis on molybdena-alumina catalyst, i.e., ethene addition to surface Mo methylidene centres, is investigated by using the paired interacting orbitals (PIO) analysis based on the extended Hückel method. It is shown that the PIO theory is an adequate approach for both qualitative and quantitative description of the process. The total overlap population between the Mo methylidene part and the C₂H₄ fragment of the Mo ethene–methylidene complex decreases with a decrease of the reactivity of the Mo methylidene centre towards ethene. Therefore, the total overlap population is expected to be a useful reactivity index for the molybdenum-based olefin metathesis catalysts.