Computational Inorganic Chemistry

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Dr. Tobias Krämer              t.kraemer@hw.ac.uk

Tobias investigates the chemistry of late transition metal σ-alkane complexes, specifically [Rh(iBu2PCH2CH2PiBu2)(norbornane)]+. This EPSRC-funded project is carried out in collaboration with Prof. Andy Weller at the University of Oxford.

Tobias completed his Ph.D. at the University of Oxford with Prof. John E. McGrady. His research focused on electronic structure calculations of open-shell transition metal systems related to the bonding in inorganic coordination compounds and clusters.

Subsequently, Tobias joined the group of Prof. Frank Neese as a postdoctoral researcher at the Max-Planck-Institute for Chemical Energy Conversion in Mülheim/Ruhr (Germany). Here he studied [NiFe] hydrogenases (enzymes that catalyse the reversible oxidation of molecular hydrogen), and related biomimetic Ni/Fe complexes by means of theoretical spectroscopy.

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Recent Publications

[10].

A Series of Crystallographically Characterized Linear and Branched σ-Alkane Complexes of Rhodium: From Propane to 3-Methylpentane
A. J. Bukvic, A. L. Burnage, G. J. Tizzard, A. J. Martínez-Martínez, A. I. McKay, N. H. Rees, B. E. Tegner, T. Krämer, H. Fish, M. R. Warren, S. J. Coles, S. A. Macgregor and A. S. Weller
J. Am. Chem. Soc., 2021, 143, 5106-5120, DOI: 10.1021/jacs.1c00738

[9].

Solid-State Molecular Organometallic Chemistry. Single-Crystal to Single-Crystal Reactivity and Catalysis with Light Hydrocarbon Substrates,
F. M. Chadwick, A. I. McKay, A. J. Martinez-Martinez, N. Rees, T. Krämer, S. A. Macgregor, A. S. Weller,
Chem. Sci., 2017, 8, 6014-6029, DOI: 10.1039/C7SC01491K

[8].

Large, Weakly Basic Bis(carbonyl)phosphines: an Experimental and Computational Study
L. E. Riley, T. Krämer, C. L. McMullin, D. Ellis, G. M. Rosair, I. B. Sivaev, A. J. Welch
Dalton Trans., 2017, 46, 5218-5228, DOI: 10.1039/c7dt00485k

[7].

Convergent (De)Hydrogenative Pathways via a Rhodium α-Hydroxylalkyl Complex,
S. Sung, J. K. Boon, J. J. C. Lee, N. A. Rajabi, S. A. Macgregor, T. Krämer, R. D. Young,
Organometallics, 2017, 36, 1609-1617, DOI: 10.1021/acs.organomet.7b00158

[6].

Formation of a σ-alkane Complex and a Molecular Rearrangement in the Solid-State: [Rh(Cyp2PCH2CH2PCyp2)(η2:η2-C7H12)][BArF4]
A. I. McKay, T. Krämer, N. H. Rees, A. L. Thompson, K. E. Christensen, S. A. Macgregor, A. S. Weller,
Organometallics, 2017, 36, 22-25, DOI: 10.1021/acs.organomet.6b00645

[5].

Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange.
F. M. Chadwick, T. Krämer, T. Gutmann, N. H. Rees, A. L. Thompson, A. J. Edwards, G. Buntkowsky, S. A. Macgregor, A. S. Weller,
J. Am. Chem. Soc., 2016, 138, 13369-13378, DOI: 10.1021/jacs.6b07968

[4].

[Pd4(μ3-SbMe3)4(SbMe3)4]: A Pd(0) Tetrahedron with μ3-Bridging Trimethylantimony Ligands.
S. L. Benjamin, T. Krämer, W. Levason, M. E. Light, S. A. Macgregor, G. Reid,
J. Am. Chem. Soc., 2016, 138, 6694-6967, DOI: 10.1021/jacs.6b04060

[3].

In Search of Metal Hydrides: An X-ray Absorption and Emission Study of [NiFe] Hydrogenase Model Complexes
S. Hugenbruch, H. Shafaath, T. Krämer, M. U. Delgado-Jamie, K. Weber, F. Neese, W. Lubitz, S. DeBeer
Phys. Chem. Chem. Phys., 2016, 18, 10688-10699, DOI: 10.1039/c5cp07293j

[2].

A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques.
F. M. Chadwick, N. H. Rees, A. S. Weller, T. Krämer, M. Iannuzzi, S. A. Macgregor,
Angew. Chem. Int. Ed., 2016, 55, 3677-3681, DOI: 10.1002/anie.201511269

[1].

Solid-State Synthesis and Characterization of Sigma-Alkane Complexes, [Rh(L2)(η2,η2-C7H12)][BArF4] (L2 = Bidentate Chelating Phosphine).
S. D. Pike, F. M. Chadwick, N. H. Rees, M. P. Scott, A. S. Weller, T. Krämer and S. A. Macgregor,
J. Am. Chem. Soc., 2015, 137, 820-833, DOI: 10.1021/ja510437p

News

12th September 2016

11th August 2016

14th June 2016

29th March 2016

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