The activation of inert C-H bonds is hailed as the "Holy Grail of Chemistry" due to its outstanding advantages such as high atomic economy, widespread presence of C-H bonds, and environmental friendliness. It is widely applied in organic synthesis, metabolism in organisms, and environmental catalysis. However, the high bond energy and low polarity of the C-H bond render it highly inert. Computational chemistry provides a major means by which insightful mechanisms of C-H activation are afforded for the rational design of catalysts, while experiments are supposed to realize the various design ideas. Indeed, the combination of theoretical calculation and experiments plays a more and more important role in current chemistry and will certainly accelerate the development of new strategies for C-H activation.

The Research Topic focuses on inert C-H activation and both experimental and theoretical studies are welcome. The goal is to develop new catalytic systems for C-H activation and gain a deeper understanding of the mechanism behind it through a combination of experimental and theoretical research.

To achieve this, we have two main objectives. Firstly, we aim to establish more experimental characterization methods to ensure the construction of accurate theoretical computational models. This will help us better understand the relationship between catalyst structure and C-H activation performance. By conducting detailed electronic and structural analysis of intermediates and transition states in the C-H activation process, we can identify key factors that influence the efficiency of catalysts and discover new C-H activation mechanisms.

Secondly, we will investigate the selection of computational methods for different systems to ensure the reliability of theoretical research results. This will involve carefully choosing appropriate computational techniques to accurately simulate and predict the behavior of C-H activation reactions. Additionally, we will explore the use of rapid data analysis techniques to predict the reactivity of C-H activation, enabling us to make informed decisions and optimize the catalytic systems.

In summary, this Research Topic aims to advance the field of inert C-H activation by developing new catalytic systems, deepening our understanding of the underlying mechanisms, and improving the reliability of theoretical research through the selection of appropriate computational methods.

Researchers are encouraged to submit manuscripts of both articles and reviews. The Research Topic of inert C-H activation is focused on both experimental and theoretical studies. The Research Topic include but are not limited to:
• Reaction mechanisms of C-H activation
• New experimental characterization methods
• Design guidelines on catalyst design for inert C-H activation
• The structure-performance relationship of catalysts
• Development or benchmark of theoretical calculation methods for C-H activation with different catalysts
• Artificial intelligence or machine learning for predicting the reactivity of C-H activation

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Frontiers in Chemistry

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