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Computational Studies Of Bond Dissociation Energies And Organic Reaction Mechanisms, Shehani Thishakkya Wetthasinghe
Computational Studies Of Bond Dissociation Energies And Organic Reaction Mechanisms, Shehani Thishakkya Wetthasinghe
Theses and Dissertations
This dissertation presents the progress of two independent projects. Chapter 2 and Chapter 3 focus on the first project, which involves material exploration utilizing machine learning techniques. We explore the potential use of cobaltocenium (CoCp+2) derivatives as metal cations in anion exchange membranes (AEMs) for alkaline fuel cells, highlighting their superior thermal and alkaline stability compared to ammonium derivatives. The stability of CoCp+2 can be fine-tuned by varying the substituent groups attached to the cyclopentadienyl ring (Cp) in CoCp+2 .These derivatives encompass a variety of electron-donating and electron-withdrawing groups as substituents on both …