摘要
The chemistry of silylene-transition-metal complexes LnM(=SiR2)SiR3 is one of the attractive synthetic targets in organometallic chemistry for such complexes are key intermediates in many transition metal-catalyzed systems.In the present work,the novel insertion reactions of an isocyanide into the Cp*Mo(CO)2(=SiMe2)(SiMe3)Si-C bond were investigated extensively by using the DFT method.The effective core potentials(ECP)with a double-ζvalence basis set(LanL2DZ)were employed for Mo and Si and the standard 6-31G basis set for all other atoms.Polarization functions[22]were added for Si(ζd=0.262),C(ζd=0.8)and N(ζd=0.8).The effect of solvent was evaluated with the standard PCM model.Our calculations show that the two-step channel is energetically favorable,and the solvation mode has minor influence on the relative energies.
作者
ZHAO Yan-Yun
CHENG Xue-Li
LI Li-Qing
LI Zhen
赵燕云;程学礼;李丽清;李震(Department School of Chemistry and Chemica Engineering Environmental Sciences,Taishan University;Scientific Research Department,Taishan University;不详)
基金
supported by the National Natural Science Foundation of China(No.11174215)
