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DFT Study on the Origin of the Enantioselectivity of (S)-4-Hydroxylproline-Catalyzed Direct Aldol Reaction between Acetone and 4-Nitrobenzaldehyde

✍ Scribed by Jian-Fen Fan; Li-Fen Wu; Yun-Peng Sun


Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
68 KB
Volume
25
Category
Article
ISSN
0256-7660

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DFT and Ab initio direct dynamics studie
✍ Jing-Fa Xiao; Ze-Sheng Li; Jing-Yao Liu; Li Sheng; Chia-Chung Sun πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 168 KB πŸ‘ 2 views

## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4βˆ’__n__~F~__n__~ (__n__ = 1–3) in the temperature range of 200–1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&H‐LYP/6‐311G(d,p) level, and the energies along the ME