PDF(Pubmed)
Abstract：
Many computational methods have been applied to interpret and predict changes in reactivity by slight modifications of a given molecular scaffold. We describe a novel and simple method based on approximate density-functional theory of valence electrons that can be applied within a large high-performance computational infrastructure to probe such changes using a statistical sample of molecular configurations, including the solvent. All the used computational tools are fully open-source. Following our previous application, we are able to explain the high acidity of C-H bond at α position in nitro compounds when the amide linkage an ammonium group is inserted into the α substituent.
摘要：
许多计算方法已被应用于通过对给定分子支架的轻微修改来解释和预测反应性的变化。我们描述了一种基于价电子的近似密度泛函理论的新颖而简单的方法，该方法可以应用于大型高性能计算基础设施中，以使用分子构型的统计样本来探测此类变化。包括溶剂。所有使用的计算工具都是完全开源的。根据我们以前的申请，当酰胺键和铵基插入α取代基中时，我们能够解释硝基化合物中α位C-H键的高酸性。
