Density functional study for the C–F bond activation of the reaction of [Pt(PCy3)2] with C6F6
✍ Scribed by Erqiang Jiao; Futing Xia; Hua Zhu
- Publisher
- Elsevier
- Year
- 2011
- Tongue
- English
- Weight
- 954 KB
- Volume
- 965
- Category
- Article
- ISSN
- 2210-271X
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Quantum mechanical calculations at the MP4 (SDQ) level using the BP86-optimized geometries were carried out to investigate the energies and reaction mechanism for the propene (CH 3 -C 1 H=CH 2 2 ) insertion reaction into the Rh-H bond, using the cis-HRh(CO)(PH 3 ) 2 compound as a model catalytic sp
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