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Organometallic chemistry of alkane activation reactions: a synthetic and computational investigation

   School of Life Sciences

   Saturday, July 31, 2021  Funded PhD Project (European/UK Students Only)

Warwick United Kingdom Computational Chemistry Inorganic Chemistry Synthetic Chemistry

About the Project

Overview: As well-defined platforms for advancing our understanding of homogeneous alkane activation reactions, the investigation of metallocatenanes constructed from phosphine-based pincer complexes and cycloalkanes is proposed. It is hypothesised that “mechanical chelation” of the alkane to the metal in this way will circumvent problems encountered using traditional experimental approaches, linked to the inherently weakly interacting nature of alkanes, and these catalytically relevant systems will permit the organometallic chemistry of alkane reactions in solution to be interrogated in much greater detail that has been previously possible using spectroscopic and structural techniques. Guided by computational insight and in silico screening, important qualitative and quantitative structure-activity relationships for the coordination and activation alkanes will be complied.

Related publications from the Chaplin group: Angew. Chem. Int. Ed. 2020, 59, 23500–23504; Chem. Eur. J. 2020, 26, 14715–17723; Angew. Chem. Int. Ed. 2018, 57, 12003–12006.

Research: This is a collaborative project and the synergy between theory (Mercedes Alonso Giner) and experiment (Adrian B. Chaplin) will be heavily exploited. Advanced computational tools will be used to model the challenging systems involved, including use of contemporary DFT-based methods and metadynamics simulations, to gain mechanistic insight and to focus of the associated synthetic work. Experimental work will involve ligand orientated organic synthesis, extensive use of specialist techniques for the manipulation and characterisation of late transition metal containing compounds under an inert atmosphere, and quantitative mechanistic analysis using spectroscopic methods. Specialist training will be provided, and the PhD student will be fully supported by the supervisors and their wider research teams.

Entry requirements: Before starting the project, applicants must hold a good Master’s degree in Chemistry, or other relevant discipline. Applications are particularly favoured from candidates with synthetic experience and some knowledge of theoretical and computational chemistry. An interest to learn computational methods is essential.

Enquires are welcome but should be directed to the supervisors as soon as possible; please include a current CV that details any past research work.

Funding Notes

Full funding for this project (including tuition fees, maintenance stipend, and supporting research and training grant) is provided through the EUTOPIA co-tutelle programme between Vrije Universiteit Brussel and the University of Warwick. The duration of the project is 4 years, with at least 12-months in each institution.

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