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Ab Initio MO Study of the Full Cycle of Olefin Hydroformylation Catalyzed by a Rhodium Complex, RhH(CO) 2 (PH 3 ) 2

✍ Scribed by Matsubara, Toshiaki; Koga, Nobuaki; Ding, Yanbo; Musaev, Djamaladdin G.; Morokuma, Keiji


Book ID
126423506
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
882 KB
Volume
16
Category
Article
ISSN
0276-7333

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## Abstract DFT calculations were carried out to study the full catalytic cycle for the hydroformylation of propene, catalyzed by the heterobimetallic model catalyst __trans__‐Pt(H)(PH~3~)~2~(SnCl~3~). Before the study of the full catalytic cycle, the performance of six pure GGA, one GGA with inclu

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