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- W2092115979 abstract "The potential energy profile for Rh-catalyzed asymmetric hydroformylation of vinyl formate is mapped out using a nonlocal density functional method (B3LYP). This study focuses on the enantio- and regioselectivity of asymmetric hydroformylation. All the structures are optimized at the B3LYP/6-31G(d,p) level(LANL2DZ(d) for Rh, P). As illustrated by computation, the olefin insertion step is irreversible because of higher activation free energy of the reverse reaction than that of forward reaction, so it is the determining step for both the regioselectivity and enantioselectivity in asymmetric hydroformylation. The lowest activation free energy in vinyl insertion is the path 2a → TS1a (ΔG≠ = 47.92 kJ/mol), giving rise to the preferred product as (S)-1-formylenthyl formate. Throughout the catalytic cycle, the H2 oxidative addition has the highest activation free energy, 77.24 kJ/mol, so it is the rate-limiting step for the whole catalytic cycle. The calculation results are in agreement with many experiment investigations. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
- W2092115979 created "2016-06-24" @default.
- W2092115979 creator A5013029526 @default.
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- W2092115979 date "2005-01-01" @default.
- W2092115979 modified "2023-09-27" @default.
- W2092115979 title "Computational investigation of enantio- and regioselectivity of rhodium-catalyzed asymmetric hydroformylation of vinyl formate with CHIRAPHOS-type ligand" @default.
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- W2092115979 doi "https://doi.org/10.1002/qua.20696" @default.
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