| 噁唑硼烷催化芳醛不对称炔基化反应的量化研究 |
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| 引用本文： | 李明,何荣幸.噁唑硼烷催化芳醛不对称炔基化反应的量化研究[J].物理化学学报,2002,18(10):890-895. |
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| 作者姓名： | 李明 何荣幸 |
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| 作者单位： | College of Chemistry and Chemical Engineering, Southwest-China Normal University, Chongqing 400715 |
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| 基金项目： | 教育部高等学校骨干教师资助计划项目 |
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| 摘 要： | 对手性噁唑硼烷催化芳醛不对称炔基化还原反应的机理进行了量子化学半经验方法研究.研究表明,该反应是放热的，炔基转移是反应的控制步骤，炔基转移的过渡态具有扭曲的椅式结构，还原的主要产物是R-手性醇.
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| 关 键 词： | 手性噁唑硼烷 不对称炔基化 半经验方法 芳香醛 |
| 收稿时间： | 2001-12-25 |
| 修稿时间： | 2002-04-05 |
Quantum Chemical Study on the Mechanism of Enantioselective Alkynylation of Aromatic Aldehydes Catalyzed by Oxazaborolines |
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| Li Ming He Rong-Xingf College of Chemistry and Chemical Engineering,Southwest-China Normal Universtity,Chongqing.Quantum Chemical Study on the Mechanism of Enantioselective Alkynylation of Aromatic Aldehydes Catalyzed by Oxazaborolines[J].Acta Physico-Chimica Sinica,2002,18(10):890-895. |
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| Authors: | Li Ming He Rong-Xingf College of Chemistry and Chemical Engineering Southwest-China Normal Universtity Chongqing |
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| Institution: | College of Chemistry and Chemical Engineering, Southwest-China Normal University, Chongqing 400715 |
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| Abstract: | The semiempirical molecular orbital computations of the enontioselective alkynylation of ben-zaldehyde catalyzed by oxazaborolidine catalysts are performed. As illustrated, this enantioselective alkynylation reduction is exothermic and the controlling step is the transfer of alkynyl from the alkynylborane moiety to the carbonyl carbon of benzaldehyde. The transition state for the alkynyl transfer is a twisted chair structure . The alkynyl reduction leads to R-chiral alcohols. |
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| Keywords: | Chiral oxazaborolidine Enantioselective alkynylation Semiempirical method Benzaldehyde |
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