Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach,ChemPlusChem

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Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach
ChemPlusChem ( IF 3.0 ) Pub Date : 2019-12-17 , DOI: 10.1002/cplu.201900693
Ruben Van Lommel _{1,

2} , Laurens A. J. Rutgeerts ₂ , Wim M. De Borggraeve ₂ , Frank De Proft ₁ , Mercedes Alonso ₁

Affiliation

The cover picture shows the clustering of bis‐urea‐based hydrogelator molecules as the reflection in a camera lens. A combination of computational techniques, such as density functional theory, molecular dynamics and the noncovalent interaction index, is used to virtually zoom in on the self‐assembly behavior of these molecules. This integrated approach allows rationalization of the experimentally observed gelation performance in a library of newly synthesized bis‐urea based derivatives, from which three efficient hydrogelators were discovered. More details are given in the Full Paper by M. Alonso and co‐workers (DOI: 10.1002/cplu.201900551).

中文翻译：

通过多尺度方法合理化双脲基胶凝剂的超分子水凝胶化

封面图片显示了双脲基水凝胶化剂分子的聚集，作为相机镜头中的反射。结合使用了多种计算技术，例如密度泛函理论，分子动力学和非共价相互作用指数，实际上可以放大这些分子的自组装行为。这种集成的方法可以合理化在新合成的基于双脲的衍生物库中实验观察到的胶凝性能，从中发现了三种有效的水凝胶剂。M.Alonso及其同事在完整论文中提供了更多详细信息（DOI：10.1002 / cplu.201900551）。

更新日期：2019-12-18

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