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Classical Force Fields to Model Solid-State Molecular Organometallic Chemistry

School of Engineering & Physical Sciences

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Prof S A Macgregor No more applications being accepted Funded PhD Project (European/UK Students Only)

About the Project

This project is in computational chemistry and will involve the development of new molecular mechanics force fields to model solid-state molecular organometallic chemistry (SMOM-Chem). Applications are in understanding the chemistry of transition metal alkane complexes, their relationship to C-H activation and developing catalytic transformations of alkanes to alkenes and other valuable chemical feedstocks.

Solid-State Molecular OrganoMetallic Chemistry (SMOM-Chem) is a new approach to synthesis that has allowed the isolation and characterisation of previously ‘impossible’ molecules. In 2012 we reported the first crystallographically characterised sigma-alkane complex (Science 2012, 337, 1648), a Rh species formed through the gas/solid hydrogenation of a crystalline Rh-alkene precursor. Rh sigma-alkane complexes are important precursors to C-H activation and have been shown to act as catalysts for H/D exchange (Chem. Sci., 2017, 8, 6014 ) and to undergo room temperature, acceptorless dehydrogenation (J. Am. Chem. Soc., 2019, 141, 11700). This last process is particularly exciting as it forms valuable alkenes, the dominant feedstock of the chemicals industry.

To date we have used periodic density functional theory (DFT) and a single unit cell to model Rh sigma-alkane complexes in the solid state. However, to model catalysis, diffusion of reactants and products through the crystal lattice must be considered. This will require much larger models extending to several unit cells, along with molecular dynamics simulations to explore how a molecule moves through the lattice. Such calculations cannot be achieved with periodic DFT using current computing resources. This PhD project will initiate an alternative strategy based on developing new classical force fields for Rh sigma-alkane complexes. This will benefit from the wealth of crystal structure data that are now available on alkane complexes and will make use of algorithms for force-field development that are available in many software packages. This project will also involve an ongoing collaboration with the Weller group in Oxford who are running parallel experimental studies on SMOM-Chem systems.

Name of supervisor: Prof Stuart Macgregor, email: [Email Address Removed]

All applicants must have or expect to have a 1st class MChem, MPhys, MSci, MEng or equivalent degree by Autumn 2020. Selection will be based on academic excellence and research potential, and all short-listed applicants will be interviewed (in person or by Skype). Some of our scholarships are only open to UK/EU applicants who meet residency requirements set out by EPSRC. Some scholarships are available for exceptional overseas candidates

Closing Date
All applications must be received by 28th February 2020. All successful candidates should usually expect to start in September/October 2020.

How to Apply
Apply Online:
When applying through the Heriot-Watt on-line system please ensure you provide the following information:
(a) in ‘Study Option’
You will need to select ‘Edinburgh’ and ‘Postgraduate Research’. ‘Programme’ presents you with a drop-down menu. Choose Chemistry PhD and select September 2020 for study option (this can be updated at a later date if required)
(b) in ‘Research Project Information’
You will be provided with a free text box for details of your research project. Enter Title and Reference number of the project for which you are applying and also enter the supervisor’s name.

This information will greatly assist us in tracking your application.

Please note that once you have submitted your application, it will not be considered until you have uploaded your CV and transcripts.

Funding Notes

Level of Award: We have a number of scholarships available. The annual stipend will be approx. £15,000 and full fees will be paid for a period of between 3 to 3.5 years.
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