Computational Inorganic Chemistry

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Prof. Stuart Macgregor              s.a.macgregor@hw.ac.uk

ORCiD:0000-0003-3454-6776

Stuart did his BSc (1988) and PhD (1992) at the University of Edinburgh, working with Lesley Yellowlees and Alan Welch on the structural and electrochemical properties of metallaboranes. He won a NATO Western European Fellowship to work with Odile Eisenstein at the Université de Paris-Sud in Orsay (1992-1994), where he first encountered density functional theory. After two years as a post-doc at the Australian National University he returned to Edinburgh in 1997 to take up a lectureship at Heriot-Watt University. He was promoted to Reader in 2006 and full Professor in 2009 and served as Head of the Institute of Chemical Sciences from 2010 to 2015.

Stuart's research uses computational methods to model the structure and reactivity of transition metal systems in both solution and the solid state. He works in close collaboration with experimentalists and targets applications in catalysis. In 2019 he received the Royal Society of Chemistry's Ludwig Mond Award for his work exploring novel mechanisms of C–H and C–F activation and the organometallic chemistry of σ-alkane complexes in the solid state. Stuart was elected a Fellow of the Royal Society of Edinburgh in 2020

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Recent Publications

[10].

Bridges and Vertices in Heteroboranes
S. A. Macgregor and A. J. Welch
Molecules, 2023, 28, 190, DOI: 10.3390/molecules28010190

[9].

A Comparison of Non-Covalent Interactions in the Crystal Structures of two σ-Alkane Complexes of Rh Exhibiting Contrasting Stabilities in the Solid State.
M. A. Sajjad, S. A. Macgregor and A. S. Weller
Faraday Discuss., 2023, ASAP, online , DOI: 10.1039/D3FD00009E

[8].

Understanding and Expanding Zinc Cation/Amine Frustrated Lewis Pair Catalyzed C–H Borylation
M. E. Grundy, L. Sotorrios, M. K. Bisai, K. Yuan, S. A. Macgregor and M. J. Ingleson
ACS Catal., 2023, 13, 2286-2294, DOI: 10.1021/acscatal.2c05995

[7].

Solid-State Confinement Effects in Selective exo-H/D Exchange in the Rhodium σ-Norbornane Complex [(Cy2PCH2CH2PCy2)Rh(η2:η2-C7H12)][BArF4]
T. Krämer, F. M. Chadwick, S. A. Macgregor and A. S. Weller
Helv. Chim. Acta, 2023, 106, e202200154, DOI: 10.1002/hlca.202200154

[6].

Experimental and Computational Studies of Ruthenium Complexes Bearing Z-Acceptor Aluminum-Based Phosphine Pincer Ligands
C. J. Isaac, C. I. Wilson, A. L. Burnage, F. M. Miloserdov, M. F. Mahon, S. A. Macgregor and M.l K. Whittlesey
Inorg. Chem., 2022, 61, 20690-20698, DOI: 10.1021/acs.inorgchem.2c03665

[5].

Single-Crystal to Single-Crystal Addition of H2 to [Ir(iPr-PONOP)(propene)][BArF4] and Comparison Between Solid-State and Solution Reactivity
C. G. Royle, L. Sotorrios, M. R. Gyton, C. N. Brodie, A. L. Burnage, S. K. Furfari, A. Marini, M. R. Warren, S. A. Macgregor and A. S. Weller
Organometallics, 2022, 41, 3270-3280, DOI: 10.1021/acs.organomet.2c00274

[4].

Dehydropolymerization of H3B·NMeH2 Mediated by Cationic Iridium(III) Precatalysts Bearing κ3-iPr-PNRP Pincer Ligands (R = H, Me): An Unexpected Inner-Sphere Mechanism
C. N. Brodie, L. Sotorrios, T. M. Boyd, S. A. Macgregor, A. S. Weller
ACS Catal., 2022, 12, 13050-13064, DOI: 10.1021/acscatal.2c03778

[3].

Synthesis, Characterisation and Reactivity of Group 2 Complexes with a Thiopyridyl Scorpionate Ligand
M. P. Stevens, E. Spray, I. J. Vitorica-Yrezabal, K. Singh, V. M. Timmermann, L. Sotorrios, S. A. Macgregor and F. Ortu
Dalton Trans., 2022, 51, 11922-11936, DOI: 10.1039/d2dt02012b

[2].

Nucleophilic Fluorination Catalyzed by a Cyclometallated Rhodium Complex
P.J. Morgan, G. C. Saunders, S. A. Macgregor, A. C. Marr and P. Licence
Organometallics, 2022, 41, 883-891, DOI: 10.1021/acs.organomet.2c00052

[1].

Zinc-Promoted ZnMe/ZnPh Exchange in Eight-Coordinate [Ru(PPh3)2(ZnMe)4H2]
L. Sotorrios, F. M. Miloserdov, A.-F. Pécharman, J. P. Lowe, S. A. Macgregor, M. F. Mahon and M. K. Whittlesey
Angew. Chem. Int. Ed., 2022, 61, e202117495, DOI: 10.1002/anie.202117495?af=R

News

11th August 2016

29th March 2016

22nd Feburary 2016

3rd December 2015

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2nd September 2015

2nd July 2015

1st March 2015

3rd January 2015


Heriot-Watt University, Institute of Chemical Sciences, Edinburgh, Scotland, UK EH14 4AS