期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 82, 期 16, 页码 8645-8650出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.7b01577
关键词
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资金
- National Institute of General Medical Sciences
- National Institutes of Health [GM36700]
- NIH Chemistry Biology Interface Research Training Grant (USPHS) [T32GM008496]
A model for the stereoselectivity of intramolecular alkylations by N,N'-disubstitiited cinchona alkaloids reported by Xiang et al. was established using density functional theory (DFT) calculations. The Stereocontrol is based on the minimal distortion of the transition state (TS) and catalyst required to achieve favorable electrostatic interactions in the favored TS. Counterions must be included. in computational modeling of ion-paired catalysis in order to reproduce experimental enantioselectivity.
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