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| Quantum chemical study on asymmetric allylation of benzaldehyde in the presence of chiral allylboronate |
| CHEN Wan-suo, CHEN Zhi-rong |
| Center of Unilab Chemical Engineering Reaction & Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, China |
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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.
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Received: 06 August 2004
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