ArticleBeilstein journal of organic chemistry2020
In silico rationalisation of selectivity and reactivity in Pd-catalysed C-H activation reactions.
Article in Beilstein journal of organic chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 5 citations in OpenAlex.
- Computational tools for the prediction of site- and regioselectivity of organic reactions.Chemical science · 2025Review
- Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C-H activation with directing groups.Beilstein journal of organic chemistry · 2025Article
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Authors and funding
4 authors at 1 institution in 2 countries.
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Abstract
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.
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