Lecture

BDEs as a Measure of Radical Stability

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In course

CH-431: Physical and computational organic chemistry

This course introduces modern computational electronic structure methods and their broad applications to organic chemistry. It also discusses physical organic concepts to illustrate the stability and reactivity of organic molecules. ...

Description

This lecture delves into the concept of bond dissociation energies (BDEs) as a measure of radical stability, exploring how different substituents affect the BDE values. It discusses the limitations of computational methods like B3LYP in predicting BDEs accurately and the importance of accurate BDE values in understanding radical stability. The lecture also covers the computed charges on different radicals and their impact on radical stability. Furthermore, it examines the radical persistence of various species and the factors influencing their stability, such as sterics and stabilization provided by substituents.

Instructor

Anne-Clémence Corminboeuf

Teaching & PhD PhD Students Liam Oliver Marsh, Pratham Pushparaj Deshmukh, Roel Christiaan M Raike, Thanapat Worakul, Osvaldo Hernandez Cuellar, Juliette Veronique Schleicher, Yannick Calvino Alonso, Sara Bassetta, Yuri Cho, Kelian Dietmar Marc Gaedecke, Guoyuan Liu Past EPFL PhD Students Fabrice Avaltroni, Daniel Filipe Jana, Stephan Niklaus Steinmann, Jérôme Florian Gonthier, Riccardo Petraglia, Antonio Prlj, Laurent Alexis Clément Vannay, Alberto Fabrizio, Kun-Han Lin, Boodsarin Sawatlon, Raimon Fabreg

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