DFT Investigation on the Insertion Reaction of an Isocyanide into the（Silyl）（silylene）molybdenum Si-C Bond

• 作者: CHENG Xue-Li LI Li-Qing LI Zhen ZHAO Yan-Yun
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 插入反应 密度泛函理论 硅烯 过渡金属配合物 异氰酸 有机金属化学 硅基 评估标准
• 年，卷（期）: 2012,（4）
• 页码范围: 473-478
• 页数: 6页
• 分类号: O623.423|O641.121
• 语种: 英文

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-ζ valence 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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	ZHAO Yan-Yun		1	0	0.0	0.0
2	CHENG Xue-Li		1	0	0.0	0.0
3	LI Li-Qing		1	0	0.0	0.0
4	LI Zhen		1	0	0.0	0.0