C-H Bond Activation by Iridium(III) and Iridium(IV) Oxo Complexes

by Martijn Alexnder Tepaske
Doctoral thesis
Date of Examination:2025-05-06
Date of issue:2025-06-11
Advisor:Prof. Dr. Sven Schneider
Referee:Prof. Dr. Inke Siewert
Referee:Prof. Dr. Ricardo A. Mata
Persistent Address: http://dx.doi.org/10.53846/goediss-11290

 

 

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Abstract

English

C−H activation by two isostructural, terminal iridium(III) and iridium(IV) oxo complexes is compared. While the driving forces for hydrogen abstraction are almost identical due to compensating contributions from H+ and e− transfer, significant differences in hydrogen tunneling were observed. Increased tunneling for the iridium(III) oxo complex is attributed to its higher basicity, which leads to a narrower potential energy barrier. Our results provide guidelines to steer C−H activation under tunneling control
Keywords: Oxo Complexes; C-H Activation; Quantum Chemistry; Tunneling
 
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