Theoretical modelling of reaction pathways for small molecule activation

Our main interest is to understand the mechanism of organic reactions using computer modelling with quantum chemistry approaches. Indeed catalysts involving ecofriendly metal ions such as Fe have been shown to promote new and promising nitrogen or carbene group transfers into organic molecules in one strike. But the mechanism is not fully understood whereas improvements in such reactions are clearly needed. Within such context, theoretical modelling is a powerful tool in conjunction with experimental data to help rationalizing the role of the catalyst. Such understanding is crucial to improve the design of the catalysts. The proposed study is to realize Density Functional Theory (DFT) calculations, a high-level theoretical method, to explore possible molecular species involved in the course of the reaction: the initial molecules, the final products and most importantly the transient species that are generated within the reaction. The calculations will give information on the structures of the species and on their electronic state, and these will be compared to experimental results in order to give a complete picture of the reaction pathway.

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