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Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH)

✍ Scribed by De Angelis, F.; Sgamellotti, A.; Re, N.


Book ID
125975063
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
12 KB
Volume
20
Category
Article
ISSN
0276-7333

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Insertion reaction of propene into RhH b
✍ Willian R. Rocha; Wagner B. De Almeida πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 387 KB πŸ‘ 2 views

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