| 分子筛上手性催化的模拟计算 |
| Modelling Calculation of Chiral Catalysis on Zeolites |
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| 摘要: 本文应用分子模拟途径研究了系列反应物丙烯基羟基乙烯酮二硫代乙缩醛在有、无分子筛催化条件下Thio-Claisen重排。我们证实Sreekumar等人实验在有、无分子筛催化条件下的Thio-Claisen重排结果可分别通过分子筛反应物之间相互作用的能学和反应物的空间能计算得到合理解释。本文的方法能成功地识别一个给定Thio-Claisen重排在有、无分子筛催化条件下的优化产物。 |
| 关键词: 分子筛 手性催化 空间能 分子模拟 |
| 基金项目: 国家自然科学基金(No.29603004) |
| Abstract: Molecular simulation is applied to investigate the Thio Claisen rearrangement of various s-Allyl-hydroxy ketene dithioesters with and without zeolites catalysts. We show that the experimental results of Sreekumar et al with and without zeoiltes can be rationalized in terms of the energetics of the zeolite reactant interactions and the steric energy of the reactants, respectively. The procedures used can successfully identify optimum products for a given Thio-Claisen rearrangement with and without zeolites catalysts. |
| Keywords: molecular sieves chiral catalysis steric energy molecular simulation |
| 投稿时间：1999-10-31 修订日期：2000-01-06 |
| 摘要点击次数: 1147 |
| 全文下载次数: 1626 |
| 王利军,李宝会,陈铁红,金庆华,王敬中,唐世雄,丁大同.分子筛上手性催化的模拟计算[J].无机化学学报,2000,16(4):591-596. |
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