A computational approach has been developed to automatically generate and analyse the structures of the intermediates of palladium-catalysed carbon–hydrogen (C–H) activation reactions as well as to predict the final products. Implemented as a high-performance computing cluster tool, it has been shown to correctly choose the mechanism and rationalise regioselectivity of chosen examples from open literature reports. The developed methodology is capable of predicting reactivity of various substrates by differentiation between two major mechanisms – proton abstraction and electrophilic aromatic substitution. An attempt has been made to predict new C–H activation reactions. This methodology can also be used for the automated reaction planning, as well as a starting point for microkinetic modelling.

中文翻译：

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Pd 催化 CH 活化反应中选择性和反应性的计算机合理化。

已经开发出一种计算方法来自动生成和分析钯催化碳氢（C-H）活化反应中间体的结构并预测最终产物。作为高性能计算集群工具实现，它已被证明可以正确选择机制并合理化开放文献报告中所选示例的区域选择性。所开发的方法能够通过区分两种主要机制（质子提取和亲电芳香取代）来预测各种底物的反应性。已尝试预测新的 C-H 活化反应。该方法还可用于自动反应规划，以及微动力学建模的起点。