A mechanistic investigation on the C-C bond cleavage of R-CN by cationic Rh(III) and Ir(III)

作者：Zhao, Yanyun; Cheng, Xueli^*; Li, Liqing; Li, Zhen

来源：Journal of Molecular Structure (Theochem), 2010, 941(1-3): 66-70.

DOI：10.1016/j.theochem.2009.11.003

• Cyclic catalysis
• Reaction mechanism
• Ir3
• Rh3

Using Gaussian98 program package, the catalytic reaction mechanisms of the C-C bond cleavage of R-CN catalyzed by cationic Rh(III) and Ir(III) were investigated extensively with the density functional theory method at B3LYP level. The reaction mechanisms were elucidated and we found than the catalytic ability of Rh(III) is better in this catalytic cycle.

• 出版日期2010-2-15
• 单位泰山学院