Organometallic Catalysis in the Solid State
Lead Research Organisation:
Heriot-Watt University
Department Name: Sch of Engineering and Physical Science
Abstract
This is a PhD research project in Chemistry and will seek to use computational chemistry to develop the new field of organometallic catalysis in the solid state. This builds on recent advances in the group that have demonstrated our ability to model the structure and reactivity of sigma-alkane complexes of Rh. The project, to be run in collaboration with the experimental group of Andy Weller at Oxford, will aim to support the characterisation of sigma-alkane complexes in the soild state through geometric and electronic structure analyses (e.g. QTAIM, NBO). In addition reactivity in the solid state will also be modelled, including rearrangement processes and C-H activation chemistry. These steps are crucial to developing catalytic transformations of light alkanes in the solid state such as alkene isomerization and dehydrogenation. This project will seek to define the factors controlling this chemistry and in particular what aspects of the solid state lattice that confer stability. The longer term goal is to establish ground rules for the design of new novel solid-state organometallic catalysts.
Publications
Furfari SK
(2021)
Selectivity of Rh···H-C Binding in a s-Alkane Complex Controlled by the Secondary Microenvironment in the Solid State.
in Chemistry (Weinheim an der Bergstrasse, Germany)
McKay AI
(2019)
Room Temperature Acceptorless Alkane Dehydrogenation from Molecular s-Alkane Complexes.
in Journal of the American Chemical Society
Studentship Projects
Project Reference | Relationship | Related To | Start | End | Student Name |
---|---|---|---|---|---|
EP/N509474/1 | 30/09/2016 | 29/09/2021 | |||
2119190 | Studentship | EP/N509474/1 | 30/09/2018 | 30/03/2022 | Arron Burnage |
EP/R513040/1 | 30/09/2018 | 29/09/2023 | |||
2119190 | Studentship | EP/R513040/1 | 30/09/2018 | 30/03/2022 | Arron Burnage |
Description | A greater understanding of organometallic chemistry in the solid-state has been gained through the use of computer modelling. In particular, insight into how small hydrocarbons (carbon and hydrogen based molecules derived from crude oil) bind to metal centers within the solid state structure and how their onward reactivity is effected by the surrounding environment. |
Exploitation Route | The outcomes gained in this project are important in further developing solid-state organometallic catalysts that that may unlock new reactivity or improve on existing methods. There is scope for this to be continued via computer modeling using different methods along side the experimental work. |
Sectors | Chemicals |
Description | Organometalic catalysis |
Organisation | University of York |
Department | Department of Chemistry |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Computational modelling of reactivity and analysis of solid-state structures. |
Collaborator Contribution | Experimental work on solid-state organometalic complexes by the research group of Prof. Andrew Weller. |
Impact | This collaboration has resulted in publications (as listed in the publications section) and the advancement of solid-state organometalic catalysis |
Start Year | 2007 |