Department of Chemistry Seminar - Establishing the Radical Buffering Model via Computational Radical Chemistry

Speaker: Prof. Xiaotian Qi

Institution: College of Chemistry and Molecular Sciences, Wuhan University, China

Hosted by: Prof. Zhenyang LIN

Abstract

At present, radical chemistry is undergoing vigorous development, with reaction types becoming increasingly diverse and reaction mechanisms growing ever more complex. In particular, the interaction rules between radicals and metals remain unclear, as they are influenced by numerous factors that are difficult to quantify. Since joining Wuhan University and starting independent research in 2021, we have been dedicated to investigating radical coupling mechanisms and the factors influencing reactivity through theoretical calculations, especially the metal effects. The representative research achievements include: 1) Developing a quantitative steric-electronic effects dissection (QSED) model, enabling the quantification of steric effects, electronic effects, and dispersion interactions during bonding processes, thereby providing a quantitative tool for subsequent theoretical studies; 2) Proposing the regulatory effect of dynamic hydrogen bonding, revealing the significant role of non-covalent interactions in modulating radical bonding selectivity; 3) Establishing an original radical buffering mode for bond formation, emphasizing that the buffering interaction between metals and radicals directly influences radical bonding patterns, thereby opening up a new theory of radical bonding orthogonal to classical radical-polar crossover concept. These pioneering studies are pushing the boundaries at the mechanistic level and opening up fresh frontiers for the broader field of radical chemistry.