Prof. Stuart Macgregor email@example.com
Stuart Macgregor's research uses computational chemistry to model chemical structure and reactivity of transition metal systems, especially those of relevance to homogeneous catalysis and metal-mediated organic synthesis. We use techniques based on high-level quantum mechanics, primarily density functional theory and hybrid QM/MM approaches. Most of our work is performed in close collaboration with experimentalists.
Stuart did his BSc (1988) and PhD (1992) at the University of Edinburgh, working with Prof. Lesley Yellowlees and Prof. Alan Welch on the structural and electrochemical properties of metallaboranes. He was awarded a NATO Western European Fellowship to work with Prof. Odile Eisenstein at the Université de Paris-Sud in Orsay, near Paris (1992-1994), where he first encountered density functional theory. He then spent two years at the Australian National University in Canberra (1995-1997) before returning to Edinburgh to take up a Lectureship at Heriot-Watt University in 1997. He was promoted to Reader in 2006 and full Professor in 2009 and is currently Head of the Institute of Chemical Sciences within the School of Engineering and Physical Sciences.
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Dehydropolymerization of H3B-NMeH2 To Form Polyaminoboranes Using [Rh(Xantphos-alkyl)] Catalysts,
Well-Defined Heterobimetallic Reactivity at Unsupported Ruthenium-Indium Bonds,
Deciphering the Mechanism of the Nickel-Catalyzed Hydroalkoxylation Reaction: A Combined Experimental and Computational Study,
Mild sp2Carbon-Oxygen Bond Activation by an Isolable Ruthenium(II) Bis(dinitrogen) Complex: Experiment and Theory,
Solid-State Molecular Organometallic Chemistry. Single-Crystal to Single-Crystal Reactivity and Catalysis with Light Hydrocarbon Substrates,
Fluoroarene Complexes with Small Bite Angle Bisphosphines: Routes to Amine-Borane and Aminoborylene Complexes,
Computational Studies of Carboxylate-Assisted C-H Activation and Functionalization at Group 8-10 Transition Metal Centres,
Convergent (De)Hydrogenative Pathways via a Rhodium α-Hydroxylalkyl Complex,
Isothiourea-Catalysed Enantioselective Pyrrolizine Synthesis: Synthetic and Computational Studies,
Computation Provides Chemical Insight into the Diverse Hydride NMR Chemical Shifts of [Ru(NHC)4(L)H]0/+ Species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)2(L)H]+ Congeners,
11th August 2016
The group atteneded the 50th USIC Conference at Strathclyde University. Stuart gave a plenary talk whilst Nick also presented his work. Tobi, Nasir and Nick also presented posters.
29th March 2016
The group recently attended Dalton 2016. Stuart presented, while Tobi, Nick and Nasir all presented posters, with Tobi winning the Sir Geoffrey Wilkinson poster prize.
22nd Feburary 2016
Stuart, Dave and Tobi attended the CP2K-UK 3rd Users Meeting in London. Tobi presented on the group's work using CP2K.
3rd December 2015
Suart and Tobi attended PACIFICHEM 2015 in Honolulu, Hawaii. Both presented talks on the groups research.
10th November 2015
Stuart and Nasir travelled to the University of Bath for collaborative meetings with Prof. Mike Whittlesey.
20th October 2015
Stuart, Tobi and Nick headed down to Oxford for collaborative meetings with The Weller Group over EPSRC funded projects on σ-alkane complexes and main-group boranes.
2nd September 2015
Stuart, Tobi and Emma headed to Stockholm for the 3rd Meeting on Challenges in Computational Homogeneous Catalysis. Stuart gave a talk on our recent work on σ-alkane complexes in the solid state.
2nd July 2015
Stuart and Nick headed over to Bratislava for EuCOMC XXI (EuCheMS International Conference on Organometallic Chemistry). Stuart was invited to present, and he discussed our recent work on C-H activation and heterocycle formation.
1st March 2015
Stuart, Claire and Vera travelled to ICIQ in Tarragona, Spain, for the EU-cost action meeting on small molecule activation. Claire gave a talk in the computational interest group on kinetic modelling of C-I activation with a Ru(II) hydride-phosphine complex from work that Dave McKay did in collaboration with Vlad Grushin. Here are two photos taken during her presentation and Stuart grinning at the conference dinner after upgrading his fish main course to a steak (thanks to Eric Clot's spanish linguistic skills!):
3rd January 2015
On Friday 23rd January the C-H Activationers (Stuart, Claire and Kevin) headed to the University of Leicester for a one-day symposium on catalytic C-H functionalization. Our team helped organise the event with our collaborators at the University of Leicester, which was attended by 90 chemists from academia and industry. Stuart also presented some of our collaboration's most recent results. Photos from the event can be seen here.
As we can't resist a curry, we took the main speakers out for a meal on the Friday evening, here is most of the group tucking into the starters: