Stuart Alan Macgregor

Stuart Alan Macgregor


  • KY16 9ST

    United Kingdom

Accepting Postgraduate Research Students

PhD projects

Computational modelling of organometallic catalysis

Personal profile


Stuart received his BSc and PhD from the University of Edinburgh, the latter working with Lesley Yellowlees and Alan Welch on metallaborane chemistry. He then won a NATO Western European Fellowship to work with Odile Eisenstein at the Université de Paris-Sud, where he focussed on computational chemistry and first encountered density functional theory. After two years as a post-doc at the Australian National University he returned to Edinburgh in 1997 to a lectureship at Heriot-Watt University where he was promoted to full professor in 2009. He served as Head of the Institute of Chemical Sciences from 2010 to 2015 and was Co-Director of the EPSRC CDT in Critical Resource Catalysis (CRITICAT) from 2014-2022. In January 2024 he took up the position of Chair of Computational Inorganic Chemistry at the University of St. Andrews. Stuart received the RSC’s 2019 Ludwig Mond Award for work on the mechanisms of C–H and C–F activation and the organometallic chemistry of σ-alkane complexes in the solid state. He was elected FRSE in 2020

Research interests

The research in my group applies computational modelling across a wide range of inorganic and organometallic chemistry with applications in metal-mediated organic synthesis and catalysis.  Our work is driven by the desire to gain a fundamental understanding of individual chemically challenging steps and processes such as C-H and C-F activation - and how these can then be integrated into practical schemes for catalysis. Our strategy is to work closely with experimentalists, combining both modelling and observation to gain deeper insight into how chemical reactivity and catalysis works. Our extensive network of collaborations allows us to ensure that insight from modelling can directly connect to practical outcomes in the lab.

Current areas where we have active research projects include (i) modelling the structure and reactivity of s-alkane complexes in the crystalline solid state (with Prof. Andrew Weller, University of York; see Science2012337, 1648, 2012; J. Am. Chem. Soc.2021143, 5106); (ii) transition metal-main group heterobimetallic complexes for small molecule activation and catalysis (with Prof. Mike Whittlesey, University of Bath, see Angew. Chem. Int. Ed.202261, e202117495; J. Am. Chem. Soc.2020142, 6340); (iii) Ru-catalysed aromatic C-H functionalisation (with Prof. Igor Larrosa, University of Manchester, see J. Am. Chem. Soc.2018140, 11836); (iv) Masked phosphenium cations as main group catalysts (with Dr Ruth Webster, University of Cambridge, see ACS Catal.2021143, 5106); (v) Transition-metal free C-H functionalisation (with Prof. Mike Ingleson, University of Edinburgh, see ACS Catal.202313, 2286); (vi) Developing novel Cu catalysts for aromatic halodeboronation (with Prof. Allan Watson, University of St. Andrews, see ACS Catal. 2023, 13, 11117)   

Research primarily makes use of density functional theory (DFT) to model both molecular complexes in solution and the solid state (the latter via periodic-DFT). We also use higher level wavefunction methods (DLPNO-CCSD(T) and CASPT2) and employ an array of electronic structures techniques (QTAIM, NBO, ETS-NOCV, NCI and IGM methods) to gain deeper insight into our computed results.


Dive into the research topics where Stuart Alan Macgregor is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
  • 1 Similar Profiles

Collaborations and top research areas from the last five years

Recent external collaboration on country/territory level. Dive into details by clicking on the dots or