Quantum chemical study on asymmetric allylation of benzaldehyde in the presence of chiral allylboronate.
- Author:
Wan-suo CHEN
1
;
Zhi-rong CHEN
Author Information
1. Center of Unilab Chemical Engineering Reaction & Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, China. wansuochen@yahoo.com.cn
- Publication Type:Journal Article
- MeSH:
Benzaldehydes;
analysis;
chemistry;
Boronic Acids;
analysis;
chemistry;
Carbon;
analysis;
chemistry;
Computer Simulation;
Hydrogen;
analysis;
chemistry;
Isomerism;
Models, Chemical;
Models, Molecular;
Molecular Conformation;
Phase Transition;
Quantum Theory;
Solutions
- From:
Journal of Zhejiang University. Science. B
2005;6(6):606-610
- CountryChina
- Language:English
-
Abstract:
The quantum chemical method is employed to study the modified asymmetric allylation of benzaldehyde controlled by diisopropyl D-(-)-tartrate auxiliary. All the structures are optimized completely at the B3LYP/6-31G(d,p) level. The (R)-secondary alcohol can be achieved mainly through a six-membered ring chair-like transition state structure. From the relative reaction rates theory the main product configuration predicted is in agreement with the experiment result.
