The chemistry of dirhodium(II) catalysts is highly diverse, and can enable the synthesis of many different molecular classes. A tool to aid in catalyst selection, independent of mechanism and reactivity, would therefore be highly desirable. Here, we describe the development of a database for dirhodium(II) catalysts that is based on the principal component analysis of DFT‐calculated parameters capturing their steric and electronic properties. This database maps the relevant catalyst space, and may facilitate exploration of the reactivity landscape for any process catalysed by dirhodium(II) complexes. We have shown that one of the principal components of these catalysts correlates with the outcome (e.g. yield, selectivity) of a transformation used in a molecular discovery project. Furthermore, we envisage that this approach will assist the selection of more effective catalyst screening sets, and, hence, the data‐led optimisation of a wide range of rhodium‐catalysed transformations.

中文翻译：

---

铱（II）催化剂的计算映射

dirhodium（II）催化剂的化学性质非常多样，可以合成许多不同的分子类别。因此，非常需要一种与机理和反应性无关的辅助催化剂选择的工具。在这里，我们描述了D（II）催化剂数据库的开发，该数据库基于DFT计算参数的主成分分析，这些参数捕获了其空间和电子特性。该数据库绘制了相关的催化剂空间，并且可能有助于探索由ho（II）络合物催化的任何过程的反应性态势。我们已经表明，这些催化剂的主要成分之一与分子发现项目中使用的转化的结果（例如产率，选择性）相关。此外，