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  • Stuart Alan Macgregor
2020

Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis

Neale, S. E., Pantazis, D. A. & Macgregor, S. A., 21 May 2020, In : Dalton Transactions. 49, 19, p. 6478-6487 10 p.

Research output: Contribution to journalArticle

Open Access
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A Structurally Characterized Cobalt(I) σ-Alkane Complex

Boyd, T. M., Tegner, B., Tizzard, G., Martinez-Martinez, A., Neale, S., Hayward, M., Coles, S., Macgregor, S. & Weller, A. S., 6 Apr 2020, In : Angewandte Chemie International Edition. 59, 15, p. 6177-6181 5 p.

Research output: Contribution to journalArticle

Unexpected Vulnerability of DPEphos to C-O Activation in the Presence of Nucleophilic Metal Hydrides

Cybulski, M., Beattie, N., Macgregor, S., Mahon, M. & Whittlesey, M., 19 May 2020, In : Chemistry - A European Journal.

Research output: Contribution to journalArticle

Zn-Promoted C-H Reductive Elimination and H2 Activation via a Dual Unsaturated Heterobimetallic Ru-Zn Intermediate

Miloserdov, F. M., Rajabi, N. A., Lowe, J. P., Mahon, M. F., Macgregor, S. A. & Whittlesey, M. K., 1 Apr 2020, In : Journal of the American Chemical Society. 142, 13, p. 6340-6349 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2019

A Career in Catalysis: Odile Eisenstein

Balcells, D., Clot, E., Macgregor, S. A., Maseras, F. & Perrin, L., 1 Nov 2019, In : ACS Catalysis. 9, 11, p. 10375-10388 14 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

A d10 Ag(i) amine-borane σ-complex and comparison with a d8 Rh(i) analogue: structures on the η1 to η2:η2 continuum

Johnson, A., Martínez-Martínez, A. J., Macgregor, S. A. & Weller, A. S., 23 Apr 2019, In : Dalton Transactions. 48, 26, p. 9776-9781 6 p.

Research output: Contribution to journalArticle

Open Access
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5 Citations (Scopus)
17 Downloads (Pure)

Base-Promoted, Remote C-H Activation at a Cationic (η5-C5Me5)Ir(III) Center Involving Reversible C-C Bond Formation of Bound C5Me5

Moreno, J. J., Espada, M. F., Campos, J., López-Serrano, J., Macgregor, S. A. & Carmona, E., 13 Feb 2019, In : Journal of the American Chemical Society. 141, 6, p. 2205-2210 6 p.

Research output: Contribution to journalArticle

Open Access
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5 Citations (Scopus)
1 Downloads (Pure)

N-Heterocyclic Carbene Non-Innocence in the Catalytic Hydrophosphination of Alkynes

Blackaby, W. J. M., Neale, S. E., Isaac, C. J., Sabater, S., Macgregor, S. A. & Whittlesey, M. K., 4 Apr 2019, In : ChemCatChem. 11, 7, p. 1893-1897 5 p.

Research output: Contribution to journalArticle

Open Access
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1 Citation (Scopus)
2 Downloads (Pure)

Reductive Elimination at Carbon under Steric Control

Tolentino, D. R., Neale, S. E., Isaac, C. J., MacGregor, S. A., Whittlesey, M. K., Jazzar, R. & Bertrand, G., 26 Jun 2019, In : Journal of the American Chemical Society. 141, 25, p. 9823-9826 4 p.

Research output: Contribution to journalArticle

Open Access
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7 Citations (Scopus)

Room Temperature Acceptorless Alkane Dehydrogenation from Molecular σ-Alkane Complexes

McKay, A. I., Bukvic, A. J., Tegner, B. E., Burnage, A. L., Martı́nez-Martı́nez, A. J., Rees, N. H., Macgregor, S. A. & Weller, A. S., 24 Jul 2019, In : Journal of the American Chemical Society. 141, 29, p. 11700-11712 13 p.

Research output: Contribution to journalArticle

Open Access
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7 Citations (Scopus)
8 Downloads (Pure)

Room Temperature Iron-Catalyzed Transfer Hydrogenation and Regioselective Deuteration of Carbon-Carbon Double Bonds

Espinal-Viguri, M., Neale, S. E., Coles, N. T., Macgregor, S. A. & Webster, R. L., 9 Jan 2019, In : Journal of the American Chemical Society. 141, 1, p. 572-582 11 p.

Research output: Contribution to journalArticle

Open Access
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13 Citations (Scopus)
108 Downloads (Pure)

The Importance of Kinetic and Thermodynamic Control when Assessing Mechanisms of Carboxylate-Assisted C-H Activation

Alharis, R. A., McMullin, C. L., Davies, D. L., Singh, K. & Macgregor, S. A., 5 Jun 2019, In : Journal of the American Chemical Society. 141, 22, p. 8896-8906 11 p.

Research output: Contribution to journalArticle

Open Access
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14 Citations (Scopus)

The role of neutral Rh(PONOP)H, free NMe2H, boronium and ammonium salts in the dehydrocoupling of dimethylamine-borane using the cationic pincer [Rh(PONOP)(η2-H2)]+ catalyst

Spearing-Ewyn, E. A. K., Beattie, N. A., Colebatch, A. L., Martínez-Martínez, A. J., Docker, A., Boyd, T. M., Baillie, G., Reed, R., Macgregor, S. A. & Weller, A. S., 21 Oct 2019, In : Dalton Transactions. 48, 39, p. 14724-14736 13 p.

Research output: Contribution to journalArticle

Open Access
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4 Citations (Scopus)
5 Downloads (Pure)

Understanding electronic effects on carboxylate-assisted C-H activation at ruthenium: the importance of kinetic and thermodynamic control

Alharis, R. A., McMullin, C. L., Davies, D. L., Singh, K. & Macgregor, S. A., 1 Dec 2019, In : Faraday Discussions. 220, p. 386-403 18 p.

Research output: Contribution to journalArticle

Open Access
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2 Citations (Scopus)
2018

Benzoate Cyclometalation Enables Oxidative Addition of Haloarenes at a Ru(II) Center

Simonetti, M., Kuniyil, R., Macgregor, S. A. & Larrosa, I., 19 Sep 2018, In : Journal of the American Chemical Society. 140, 37, p. 11836–11847 12 p.

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)
7 Downloads (Pure)

Controlling Structure and Reactivity in Cationic Solid-State Molecular Organometallic Systems Using Anion Templating

McKay, A. I., Martínez-Martínez, A. J., Griffiths, H. J., Rees, N. H., Waters, J. B., Weller, A. S., Krämer, T. & Macgregor, S. A., 22 Oct 2018, In : Organometallics. 37, 20, p. 3524-3532 9 p.

Research output: Contribution to journalArticle

Open Access
2 Citations (Scopus)

Dehydropolymerization of H3B·NMeH2 to Form Polyaminoboranes Using [Rh(Xantphos-alkyl)] Catalysts

Adams, G. M., Colebatch, A. L., Skornia, J. T., McKay, A. I., Johnson, H. C., Lloyd-Jones, G. C., Macgregor, S. A., Beattie, N. A. & Weller, A. S., 31 Jan 2018, In : Journal of the American Chemical Society. 140, 4, p. 1481-1495 15 p.

Research output: Contribution to journalArticle

Open Access
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32 Citations (Scopus)
19 Downloads (Pure)

Modulation of σ-Alkane Interactions in [Rh(L2)(alkane)]+ Solid-State Molecular Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and Alkane: Access to η2,η2-σ-Alkane Rh(I), η1-σ-Alkane Rh(III) Complexes, and Alkane Encapsulation

Martínez-Martínez, A. J., Tegner, B. E., McKay, A. I., Bukvic, A. J., Rees, N. H., Tizzard, G. J., Coles, S. J., Warren, M. R., Macgregor, S. A. & Weller, A. S., 7 Nov 2018, In : Journal of the American Chemical Society. 140, 44, p. 14958–14970 13 p.

Research output: Contribution to journalArticle

Open Access
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12 Citations (Scopus)
18 Downloads (Pure)

Well-Defined Heterobimetallic Reactivity at Unsupported Ruthenium–Indium Bonds

Riddlestone, I. M., Rajabi, N. A., Macgregor, S. A., Mahon, M. F. & Whittlesey, M. K., 1 Feb 2018, In : Chemistry - A European Journal. 24, 7, p. 1732-1738 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
2017

Computational Studies of Carboxylate-Assisted C-H Activation and Functionalization at Group 8-10 Transition Metal Centers

Davies, D. L., Macgregor, S. A. & McMullin, C. L., 12 Jul 2017, In : Chemical Reviews. 117, 13, p. 8649-8709 61 p.

Research output: Contribution to journalReview article

204 Citations (Scopus)

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

Haller, J., Mas-Marzá, E., Cybulski, M. K., Sanguramath, R. A., Macgregor, S. A., Mahon, M. F., Raynaud, C., Russell, C. A. & Whittlesey, M. K., 7 Mar 2017, In : Dalton Transactions. 46, 9, p. 2861-2873 13 p.

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)
12 Downloads (Pure)

Convergent (De)Hydrogenative Pathways via a Rhodium α-Hydroxylalkyl Complex

Sung, S., Boon, J. K., Lee, J. J. C., Rajabi, N. A., Macgregor, S. A., Krämer, T. & Young, R. D., 24 Apr 2017, In : Organometallics. 36, 8, p. 1609-1617 9 p.

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)
28 Downloads (Pure)

Deciphering the mechanism of the nickel-catalyzed hydroalkoxylation reaction: A combined experimental and computational study

Mifleur, A., Mérel, D. S., Mortreux, A., Suisse, I., Capet, F., Trivelli, X., Sauthier, M. & Macgregor, S. A., 6 Oct 2017, In : ACS Catalysis. 7, 10, p. 6915-6923 9 p.

Research output: Contribution to journalArticle

Open Access
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11 Citations (Scopus)
30 Downloads (Pure)

Fluoroarene Complexes with Small Bite Angle Bisphosphines: Routes to Amine–Borane and Aminoborylene Complexes

Colebatch, A. L., McKay, A. I., Beattie, N. A., Macgregor, S. A. & Weller, A. S., 25 Oct 2017, In : European Journal of Inorganic Chemistry. 2017, 38-39, p. 4533-4540 8 p.

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)
23 Downloads (Pure)

Mild sp2Carbon-Oxygen Bond Activation by an Isolable Ruthenium(II) Bis(dinitrogen) Complex: Experiment and Theory

Lau, S., Ward, B., Zhou, X., White, A. J. P., Casely, I. J., Macgregor, S. A. & Crimmin, M. R., 25 Sep 2017, In : Organometallics. 36, 18, p. 3654-3663 10 p.

Research output: Contribution to journalArticle

Open Access
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4 Citations (Scopus)
24 Downloads (Pure)

Room Temperature Regioselective Catalytic Hydrodefluorination of Fluoroarenes with trans-[Ru(NHC)4H2] via a Concerted Nucleophilic Ru-H Attack Pathway

Cybulski, M. K., McKay, D., Macgregor, S. A., Mahon, M. F. & Whittlesey, M. K., 1 Feb 2017, In : Angewandte Chemie International Edition. 56, 6, p. 1515–1519 5 p.

Research output: Contribution to journalArticle

Open Access
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12 Citations (Scopus)
26 Downloads (Pure)

Solid-state molecular organometallic chemistry. Single-crystal to single-crystal reactivity and catalysis with light hydrocarbon substrates

Chadwick, F. M., McKay, A. I., Martinez-Martinez, A. J., Rees, N. H., Krämer, T., Macgregor, S. A. & Weller, A. S., 1 Sep 2017, In : Chemical Science. 8, 9, p. 6014-6029 16 p.

Research output: Contribution to journalArticle

Open Access
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18 Citations (Scopus)
13 Downloads (Pure)
2016

[Pd4(μ3-SbMe3)4(SbMe3)4]: A Pd(0) Tetrahedron with μ3-Bridging Trimethylantimony Ligands

Benjamin, S. L., Krämer, T., Levason, W., Light, M. E., Macgregor, S. A. & Reid, G., 8 Jun 2016, In : Journal of the American Chemical Society. 138, 22, p. 6964–6967 4 p.

Research output: Contribution to journalArticle

Open Access
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8 Citations (Scopus)
38 Downloads (Pure)

14-Vertex Heteroboranes with 14 Skeletal Electron Pairs: An Experimental and Computational Study

Robertson, A., Beattie, N., Scott, G., Man, W., Jones, J., Macgregor, S. A., Rosair, G. M. & Welch, A. J., 18 Jul 2016, In : Angewandte Chemie International Edition. 55, 30, p. 8706-8710 5 p.

Research output: Contribution to journalArticle

Open Access
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9 Citations (Scopus)
15 Downloads (Pure)

Activation of H-2 over the Ru-Zn Bond in the Transition Metal-Lewis Acid Heterobimetallic Species [Ru(IPr)(2)(CO)ZnEt](+)

Riddlestone, I. M., Rajabi, N. A., Lowe, J. P., Mahon, M. F., Macgregor, S. A. & Whittlesey, M. K., 7 Sep 2016, In : Journal of the American Chemical Society. 138, 35, p. 11081-11084 4 p.

Research output: Contribution to journalArticle

Open Access
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21 Citations (Scopus)
14 Downloads (Pure)

A Rhodium-pentane sigma-alkane complex: Characterization in the solid-state by experimental and computational techniques

Chadwick, F. M., Rees, N. H., Weller, A. S., Krämer, T., Iannuzzi, M. & Macgregor, S. A., 7 Mar 2016, In : Angewandte Chemie International Edition. 55, 11, p. 3677–3681 5 p.

Research output: Contribution to journalArticle

Open Access
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23 Citations (Scopus)
27 Downloads (Pure)

Cobalt-Catalyzed Oxidase C-H/N-H Alkyne Annulation: Mechanistic Insights and Access to Anticancer Agents

Mei, R., Wang, H., Warratz, S., Macgregor, S. A. & Ackermann, L., 10 May 2016, In : Chemistry - A European Journal. 22, 20, p. 6759–6763 5 p.

Research output: Contribution to journalArticle

81 Citations (Scopus)

Computational Studies of Heteroatom-Assisted C-H Activation at Ru, Rh, Ir, and Pd as a Basis for Heterocycle Synthesis and Derivatization

Carr, K. J. T., Macgregor, S. A. & McMullin, C. L., 2016, Transition Metal-Catalyzed Heterocycle Synthesis via C-H Activation. Wu, XF. (ed.). Wiley-Blackwell, p. 1-44 44 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Citations (Scopus)

Computational Studies on Heteroatom-Assisted C–H Activation and Functionalisation at Group 8 and 9 Metal Centres

Carr, K., Macgregor, S. A. & McMullin, C. L., 2016, C-H Bond Activation and Catalytic Functionalization I. Dixneuf, P. H. & Doucet, H. (eds.). Springer International Publishing, p. 53-76 24 p. (Topics in Organometallic Chemistry; vol. 55).

Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)

5 Citations (Scopus)

Correction: Dehydrocoupling of phosphine–boranes using the [RhCp*Me(PMe3)(CH2Cl2)][BArF4] precatalyst: stoichiometric and catalytic studies

Hooper, T. N., Weller, A. S., Beattie, N. A. & Macgregor, S. A., 1 Mar 2016, In : Chemical Science. 7, 3, p. 2437 1 p.

Research output: Contribution to journalArticle

Open Access
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21 Downloads (Pure)

Dehydrocoupling of phosphine-boranes using the [RhCp∗Me(PMe3)(CH2Cl2)][BArF 4] precatalyst: Stoichiometric and catalytic studies

Hooper, T. N., Weller, A. S., Beattie, N. A. & Macgregor, S. A., 1 Mar 2016, In : Chemical Science. 7, 3, p. 2414-2426 13 p.

Research output: Contribution to journalArticle

Open Access
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21 Citations (Scopus)
54 Downloads (Pure)

Experimental and Computational Studies of the Copper Borate Complexes [(NHC)Cu(HBEt3)] and [(NHC)Cu(HB(C6F5)3)]

Collins, L. R., Rajabi, N. A., Macgregor, S. A., Mahon, M. F. & Whittlesey, M. K., 5 Dec 2016, In : Angewandte Chemie International Edition. 55, 50, p. 15539–15543

Research output: Contribution to journalArticle

Open Access
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17 Citations (Scopus)
13 Downloads (Pure)

Formation of a σ-alkane Complex and a Molecular Rearrangement in the Solid-State: [Rh(Cyp2PCH2CH2PCyp2)(η2:η2-C7H12)][BArF4]

McKay, A. I., Krämer, T., Rees, N. H., Thompson, A. L., Christensen, K. E., Macgregor, S. A. & Weller, A. S., 23 Sep 2016, In : Organometallics.

Research output: Contribution to journalArticle

Open Access
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14 Citations (Scopus)
21 Downloads (Pure)

Isolation of [Ru(IPr)2(CO)H]+ (IPr = 1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene) and Reactivity toward EH (E = H, B) Bonds

Riddlestone, I., McKay, D., Gutmann, M. J., Macgregor, S. A., Mahon, M. F., Sparkes, H. A. & Whittlesey, M. K., 9 May 2016, In : Organometallics. 35, 9, p. 1301–1312 12 p.

Research output: Contribution to journalArticle

Open Access
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10 Citations (Scopus)
22 Downloads (Pure)

Isothiourea-catalysed enantioselective pyrrolizine synthesis: Synthetic and computational studies

Stark, D. G., Williamson, P., Gayner, E., Musolino, S. F., Kerr, R. W. F., Taylor, J. E., Slawin, A. M. Z., O'Riordan, T. J. C., Macgregor, S. A. & Smith, A. D., 14 Oct 2016, In : Organic and Biomolecular Chemistry. 14, 38, p. 8957-8965 9 p.

Research output: Contribution to journalArticle

Open Access
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10 Citations (Scopus)
41 Downloads (Pure)

Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?

Perrin, L., Carr, K., McKay, D., McMullin, C. L., Macgregor, S. A. & Eisenstein, O., 2016, Computational Studies in Organometallic Chemistry. Macgregor, S. A. & Eisenstein, O. (eds.). Springer International Publishing, p. 1-37 37 p. (Structure and Bonding; vol. 167).

Research output: Chapter in Book/Report/Conference proceedingChapter

Redox-mediated reactions of vinylferrocene: toward redox auxiliaries

Wiles, A. A., Zhang, X., Fitzpatrick, B., Long, D-L., Macgregor, S. A. & Cooke, G., 7 May 2016, In : Dalton Transactions. 45, 17, p. 7220-7225 6 p.

Research output: Contribution to journalArticle

Open Access
4 Citations (Scopus)

Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange

Chadwick, F. M., Krämer, T., Gutmann, T., Rees, N. H., Thompson, A. L., Edwards, A. J., Buntkowsky, G., Macgregor, S. A. & Weller, A. S., 12 Oct 2016, In : Journal of the American Chemical Society. 138, 40, p. 13369-13378 10 p.

Research output: Contribution to journalArticle

Open Access
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18 Citations (Scopus)
26 Downloads (Pure)

Synthesis of Functionalized 1,4-Azaborinines by the Cyclization of Di-tert-butyliminoborane and Alkynes

Schäfer, M., Beattie, N., Geetharani, K., Schäfer, J., Ewing, W. C., Krahfuß, M., Hörl, C., Dewhurst, R. D., Macgregor, S. A., Lambert, C. & Braunschweig, H., 6 Jun 2016, In : Journal of the American Chemical Society. 138, 26, p. 8212-8220

Research output: Contribution to journalArticle

Open Access
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26 Citations (Scopus)
18 Downloads (Pure)

The Simplest Amino-borane H2B=NH2 Trapped on a Rhodium Dimer: Pre-Catalysts for Amine-Borane Dehydropolymerization

Kumar, A., Beattie, N., Pike, S. D., Macgregor, S. A. & Weller, A. S., 1 Jun 2016, In : Angewandte Chemie International Edition. 55, 23, p. 6651–6656 6 p.

Research output: Contribution to journalArticle

Open Access
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35 Citations (Scopus)
22 Downloads (Pure)
2015
Open Access
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14 Citations (Scopus)
40 Downloads (Pure)

Combined experimental and computational investigations of rhodium-catalysed C-H functionalisation of pyrazoles with alkenes

Algarra, A. G., Davies, D. L., Khamker, Q., Macgregor, S. A., McMullin, C. L., Singh, K. & Villa-Marcos, B., 9 Feb 2015, In : Chemistry - A European Journal. 21, 7, p. 3087-3096 10 p.

Research output: Contribution to journalArticle

Open Access
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22 Citations (Scopus)
47 Downloads (Pure)

Exceedingly facile Ph-X activation (X=Cl, Br, I) with ruthenium(II): Arresting kinetics, autocatalysis, and mechanisms

Miloserdov, F. M., Mckay, D., Muñoz, B. K., Samouei, H., Macgregor, S. A. & Grushin, V. V., 13 Jul 2015, In : Angewandte Chemie International Edition. 54, 29, p. 8466–8470 5 p.

Research output: Contribution to journalArticle

Open Access
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11 Citations (Scopus)
53 Downloads (Pure)

Experimental and DFT studies explain solvent control of C-H activation and product selectivity in the Rh(III)-catalysed formation of neutral and cationic heterocycles

Davies, D. L., Ellul, C. E., Macgregor, S. A., McMullin, C. L. & Singh, K., 5 Aug 2015, In : Journal of the American Chemical Society. 137, 30, p. 9659–9669

Research output: Contribution to journalArticle

Open Access
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71 Citations (Scopus)
53 Downloads (Pure)

Gold-Catalyzed Proto- and Deuterodeboronation

Barker, G., Webster, S., Johnson, D. G., Curley, R., Andrews, M., Young, P. C., Macgregor, S. A. & Lee, A-L., 16 Oct 2015, In : Journal of Organic Chemistry. 80, 20, p. 9807-9816 10 p.

Research output: Contribution to journalArticle

Open Access
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13 Citations (Scopus)
123 Downloads (Pure)