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Computational Modelling of C-H Activation and Functionalisation Catalysis in Solution

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  • Full or part time
    Prof S A Macgregor
  • Application Deadline
    No more applications being accepted
  • Competition Funded PhD Project (Students Worldwide)
    Competition Funded PhD Project (Students Worldwide)

Project Description

Transition metal catalysed C-H activation is increasingly important as an atom-efficient basis for organic synthesis. The molecular basis of how C-H activation occurs at the transition metal centre is now well understood;[1] however experimentally the reaction conditions often require additives (i.e. a specific base or different co-ligands) to bring about this transformation. Modelling such reactions is challenging, as the outer coordination sphere (i.e. explicit solvent molecules, counter-ions and additives) must all be included. This project will investigate high level modelling tools to explore such systems, including hybrid quantum mechanics/molecular mechanics (QM/MM) techniques as well as molecular dynamics to explore the conformational space associated with a transition metal catalyst in solution. This challenging project will provide training in cutting edge techniques in the computational modelling of important and topical processes in homogeneous catalysis and organic synthesis.

See our research group website:

You should have, or expect to receive, a First class MChem degree in Chemistry, or equivalent in a related relevant subject.

The Institute of Chemical Sciences (ICS) is an excellent environment for PhD research, with a thriving community of academics, post-doctoral and PhD researchers. ICS 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 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

James-Watt Scholarships: 3 years, tuition and stipend (£15,000 p.a.) open to applicants from around the world.


1. See Macgregor et al. Dalton Trans, 2009, 5820

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

FTE Category A staff submitted: 30.00

Research output data provided by the Research Excellence Framework (REF)

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