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Computational Modelling of Transition Metal-Main Group (TM-MG) Heterobimetallic Complexes for Small Molecule Activation and Catalysis

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  • Full or part time
    Prof S A Macgregor
  • Application Deadline
    No more applications being accepted
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

Longer Project description (optional): This project will use computational chemistry to explore the potential of novel heterobimetallic Transition Metal-Main Group (TM-MG) systems in catalysis. The project will run in parallel with experimental studies carried out in Prof Michael Whittlesey’s group at the University of Bath where a simple, general synthetic route to these species has been developed by combining TM-hydrides with MG-alkyls. This forms the TM-MG heterobimetallic with loss of a simple alkane and has been shown to be effective for Ru-Zn (see J. Am. Chem. Soc., 2016, 138, 11081), Ru-Ga and Ru-In systems (Chem. -Eur. J., 2018, 7, 1732). Many other TM-MG combinations are possible. The project will involve developing catalytic reactivity that exploits the presence of an electron-rich TM and a Lewis acidic MG metal in the same complex. Computational chemistry will contribute by providing mechanistic understanding via density functional theory (DFT) calculations. These will be used to predict the thermodynamic stability of different TM-MG combinations, provide insight into TM-MG bonding and relate the insight gained into the design of more effective catalysts.

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The Institute of Chemical Sciences (ICS) is an excellent environment for PhD research, with a thriving community of academics, post-doctoral and PhD researchers spread across three sections: Molecular Chemistry, Materials Chemistry, and Dynamics and Structure. ICS also has many links to the other research institutes within the overall umbrella of the School of Engineering and Physical Sciences, providing a strong interdisciplinary theme to our research. Heriot-Watt University occupies an attractive campus site on the outskirts of Edinburgh, with excellent public transport links to the centre of one of the Europe’s most exciting cities.

Funding Notes

You should have, or expect to receive, a First class or 2:1 MChem degree in Chemistry, or equivalent in a relevant related subject. This project is funded by an EPSRC Doctoral Training Partnership (DTP), providing tuition fees and a stipend (approx. £14,500) for 3.5 years, and is only available to UK & EU nationals resident in the UK for the last 3 years.

How good is research at Heriot-Watt University in Chemistry?

FTE Category A staff submitted: 30.00

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