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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。
In this paper, we studied the Thio-Claisen rearrangement of a series of reactants, acryloylhydroxyketene dithioacetal with and without molecular sieve catalysis. We demonstrate that the Thio-Claisen rearrangement of Sreekumar et al. Experimentally with and without molecular sieve catalysis can be reasonably explained by the energetics of the interaction between molecular sieve-reactants and the space energies of the reactants, respectively. The proposed method successfully identifies the optimized product of a given Thio-Claisen rearrangement with or without molecular sieve catalysis.