A mechanistic investigation on the CC bond cleavage of RCN by cationic Rh(III) and Ir(III)

Using Gaussian98 program package, the catalytic reaction mechanisms of the CC bond cleavage of RCN 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.