Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+

✍ Scribed by Hongqiang Liu; Zhiyuan Geng; Yongcheng Wang; Xiuhong Wang; Jianhua Wu; Jing Zhou

• Book ID: 104016738
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 507 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.11.018

✦ Synopsis

r-Complex assisted metathesis (r-CAM)

Natural bond orbital (NBO) analysis Low-spin state PES a b s t r a c t

The dehydrogenation reaction of [Pd(H)(OH)] + toward methane has been investigated theoretically. Both high-and low-spin states potential-energy surfaces for the reaction were built up by using density functional theory (DFT). As compared with the [PdH] + system, there is having many features in common. Our calculations indicate that the ground-states species have low electron spin and low s population in the metal-center for the transition states. After extensive sampling of the potential-energy surfaces (PESs), the finding shows that the r-complex assisted metathesis (r-CAM) process favor energetically low-spin singlet state in a spin-conserving manner.