Dr Tobias Krämer

Chemistry, Hamilton Institute

Lecturer / Assistant Professor

Callan Building (Computer Science)
2.110
(01) 474 7517

Biography

2017 Lecturer in Chemistry, Maynooth University, Ireland
2017 Visiting Scientist, Center for Molecular Modelling Ghent, Belgium
2016 Visiting Scientist, Center for Molecular Modelling Ghent, Belgium
2015 Senior Postdoctoral Research Associate, Heriot-Watt University, UK 
2015 Visiting Scientist, University of Zurich, Switzerland
2013 Postdoctoral Research Associate, Heriot-Watt University, UK
2012 Senior Scientist, Max Planck Institute for Chemical Energy Conversion, Germany
2011 D.Phil. in Computational Inorganic Chemistry, University of Oxford, UK

Research Interests

The group’s research interests center around transition metal organometallic chemistry, main group chemistry as well as bioinorganic chemistry. Quantum chemistry and theoretical spectroscopy are essential tools in solving problems related to these thematic areas. The aim is always to gain insight into the electronic structure and functional principles of the species of interest, which is achieved through interrogating their spectroscopic, magnetic and redox properties. To this end we utilize a variety of methods, including density functional theory, ab initio methods and hybrid QM/MM approaches.  A defining feature of our work is the close interaction with experimentalists. We are particularly interested in catalytic transformations of chemical bonds that produce new chemicals and materials of intrinsic value to society. Systems that are studied involve organometallic complexes of both base (Fe, Co, Ni) and precious metals (Rh, Ir, Pd, Pt) with a large variety of ligand architectures, employed in both homogeneous and heterogeneous catalysis. Likewise, we are also intrigued by the catalytic activation of small molecules, especially those relevant for a sustainable energy economy. Some of our recent research has focused on the study of enzymatic systems, in particular hydrogenases, which are very effective catalysts for the reversible oxidation of hydrogen. Critically interlinked with the above research theme is our interest in low-weight molecular systems that aim to mimic the structural and functional behavior of the native enzymes. In order to get insight into the mechanistic details of these reactions at the electronic structure level, we develop in silico models of the underlying multi-step catalytic cycles with the ultimate goal to guide the rational design of improved catalyst platforms.

Peer Reviewed Journals

  Year Publication
2019 'Cinnamaldehydes: Synthesis, antibacterial evaluation, and the effect of molecular structure on antibacterial activity'
Doyle, Amanda A.,Krämer, Tobias,Kavanagh, Kevin,Stephens, John C. (2019) 'Cinnamaldehydes: Synthesis, antibacterial evaluation, and the effect of molecular structure on antibacterial activity'. Results in Chemistry, 1 [Details]
2019 'Photo-redox reactivity of titanium-oxo clusters: Mechanistic insight into a two-electron intramolecular process, and structural characterisation of mixed-valent Ti(iii)/Ti(iv) products'
Krämer T.;Tuna F.;Pike S. (2019) 'Photo-redox reactivity of titanium-oxo clusters: Mechanistic insight into a two-electron intramolecular process, and structural characterisation of mixed-valent Ti(iii)/Ti(iv) products'. Chemical Science, 10 (28):6886-6898 [DOI] [Details]
2019 'Direct oxide transfer from an η2-keto ligand to generate a cobalt PCcarbeneP(O) pincer complex'
Sung S;Tinnermann H;Krämer T;Young RD; (2019) 'Direct oxide transfer from an η2-keto ligand to generate a cobalt PCcarbeneP(O) pincer complex'. Dalton Transactions, 48 (27) [DOI] [Details]
2018 'Controlling Structure and Reactivity in Cationic Solid-State Molecular Organometallic Systems Using Anion Templating'
McKay A.;Martínez-Martínez A.;Griffiths H.;Rees N.;Waters J.;Weller A.;Krämer T.;MacGregor S. (2018) 'Controlling Structure and Reactivity in Cationic Solid-State Molecular Organometallic Systems Using Anion Templating'. Organometallics, 37 (20):3524-3532 [DOI] [Details]
2018 'Synthesis and reactivity of a PCcarbeneP cobalt(I) complex: The missing link in the cobalt PXP pincer series (X = B, C, N)'
Sung S.;Wang Q.;Krämer T.;Young R. (2018) 'Synthesis and reactivity of a PCcarbeneP cobalt(I) complex: The missing link in the cobalt PXP pincer series (X = B, C, N)'. Chemical Science, 9 (43):8234-8241 [DOI] [IR Link] [Details]
2018 'A Five-Membered PdSbnCoordination Series'
Jolleys A.;Lake B.;Krämer T.;Benjamin S. (2018) 'A Five-Membered PdSbnCoordination Series'. Organometallics, [DOI] [Details]
2018 'Practical Colorimetry of 3-Nitro-1,2,4-Triazol-5-One'
Tennant M.;Chew S.;Krämer T.;Mai N.;McAteer D.;Pons J. (2018) 'Practical Colorimetry of 3-Nitro-1,2,4-Triazol-5-One'. Propellants, Explosives, Pyrotechnics, [DOI] [Details]
2018 'A long wavelength colourimetric chemosensor for fluoride'
Marchetti L.;Mao N.;Krämer T.;Kitchen J.;Elmes R. (2018) 'A long wavelength colourimetric chemosensor for fluoride'. Supramolecular Chemistry, :1-11 [DOI] [Details]
2017 'Solid-state molecular organometallic chemistry. Single-crystal to single-crystal reactivity and catalysis with light hydrocarbon substrates'
Chadwick F.;McKay A.;Martinez-Martinez A.;Rees N.;Krämer T.;Macgregor S.;Weller A. (2017) 'Solid-state molecular organometallic chemistry. Single-crystal to single-crystal reactivity and catalysis with light hydrocarbon substrates'. Chemical Science, 8 (9):6014-6029 [DOI] [IR Link] [Details]
2017 'Large, weakly basic bis(carboranyl)phosphines: An experimental and computational study'
Riley L.;Krämer T.;McMullin C.;Ellis D.;Rosair G.;Sivaev I.;Welch A. (2017) 'Large, weakly basic bis(carboranyl)phosphines: An experimental and computational study'. Dalton Transactions, 46 (16):5218-5228 [DOI] [IR Link] [Details]
2017 'Convergent (De)Hydrogenative Pathways via a Rhodium α-Hydroxylalkyl Complex'
Sung S.;Boon J.;Lee J.;Rajabi N.;Macgregor S.;Krämer T.;Young R. (2017) 'Convergent (De)Hydrogenative Pathways via a Rhodium α-Hydroxylalkyl Complex'. Organometallics, 36 (8):1609-1617 [DOI] [IR Link] [Details]
2017 'Formation of a σ-alkane complex and a molecular rearrangement in the solid-State: [Rh(Cyp2PCH2CH2PCyp2)(η2:η2-C7H12)][BArF 4]'
McKay A.;Krämer T.;Rees N.;Thompson A.;Christensen K.;Macgregor S.;Weller A. (2017) 'Formation of a σ-alkane complex and a molecular rearrangement in the solid-State: [Rh(Cyp2PCH2CH2PCyp2)(η2:η2-C7H12)][BArF 4]'. Organometallics, 36 (1):22-25 [DOI] [IR Link] [Details]
2017 'Protonolysis of an alpha-Hydroxyl Ligand for the Generation of a PCcarbeneP Pincer Complex and Subsequent Reactivity Studies'
Sung, S;Joachim, T;Kramer, T;Young, RD (2017) 'Protonolysis of an alpha-Hydroxyl Ligand for the Generation of a PCcarbeneP Pincer Complex and Subsequent Reactivity Studies'. Organometallics, 36 :3117-3124 [DOI] [IR Link] [Details]
2016 'In search of metal hydrides: An X-ray absorption and emission study of [NiFe] hydrogenase model complexes'
Hugenbruch S.;Shafaat H.;Krämer T.;Delgado-Jaime M.;Weber K.;Neese F.;Lubitz W.;Debeer S. (2016) 'In search of metal hydrides: An X-ray absorption and emission study of [NiFe] hydrogenase model complexes'. Physical Chemistry Chemical Physics, 18 (16):10688-10699 [DOI] [Details]
2016 'Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange'
Chadwick F.;Krämer T.;Gutmann T.;Rees N.;Thompson A.;Edwards A.;Buntkowsky G.;Macgregor S.;Weller A. (2016) 'Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange'. Journal of the American Chemical Society, 138 (40):13369-13378 [DOI] [Details]
2016 'A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques'
Chadwick FM;Rees NH;Weller AS;Krämer T;Iannuzzi M;Macgregor SA; (2016) 'A Rhodium-Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques'. Angewandte Chemie - International Edition, 55 (11) [DOI] [Details]
2016 'A Pd(0) Tetrahedron with μ3-Bridging Trimethylantimony Ligands'
Benjamin S.;Krämer T.;Levason W.;Light M.;Macgregor S.;Reid G. (2016) 'A Pd(0) Tetrahedron with μ3-Bridging Trimethylantimony Ligands'. Journal of the American Chemical Society, 138 (22) [DOI] [Details]
2015 'How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers'
Bachmeier A;Esselborn J;Hexter SV;Krämer T;Klein K;Happe T;McGrady JE;Myers WK;Armstrong FA; (2015) 'How Formaldehyde Inhibits Hydrogen Evolution by [FeFe]-Hydrogenases: Determination by ¹³C ENDOR of Direct Fe-C Coordination and Order of Electron and Proton Transfers'. Journal of the American Chemical Society, 137 (16) [DOI] [Details]
2015 'Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy'
Ogata H;Krämer T;Wang H;Schilter D;Pelmenschikov V;van Gastel M;Neese F;Rauchfuss TB;Gee LB;Scott AD;Yoda Y;Tanaka Y;Lubitz W;Cramer SP; (2015) 'Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy'. Nature Communications, 6 [DOI] [Details]
2015 'Solid-state synthesis and characterization of σ-alkane complexes, [Rh(L2)(η(2),η(2)-C7H12)][BAr(F)4] (L2 = bidentate chelating phosphine)'
Pike SD;Chadwick FM;Rees NH;Scott MP;Weller AS;Krämer T;Macgregor SA; (2015) 'Solid-state synthesis and characterization of σ-alkane complexes, [Rh(L2)(η(2),η(2)-C7H12)][BAr(F)4] (L2 = bidentate chelating phosphine)'. Journal of the American Chemical Society, 137 (2) [DOI] [Details]
2015 'Stoichiometric and catalytic solid-gas reactivity of rhodium bis-phosphine complexes'
Pike S.;Krämer T.;Rees N.;Macgregor S.;Weller A. (2015) 'Stoichiometric and catalytic solid-gas reactivity of rhodium bis-phosphine complexes'. Organometallics, 34 (8):1487-1497 [DOI] [Details]
2014 'Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase'
Klein EL;Belaidi AA;Raitsimring AM;Davis AC;Krämer T;Astashkin AV;Neese F;Schwarz G;Enemark JH; (2014) 'Pulsed electron paramagnetic resonance spectroscopy of (33)S-labeled molybdenum cofactor in catalytically active bioengineered sulfite oxidase'. Inorganic Chemistry, 53 (2) [DOI] [Details]
2013 'Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenases'
Krämer T;Kampa M;Lubitz W;van Gastel M;Neese F; (2013) 'Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenases'. ChemBioChem, 14 (14) [DOI] [Details]
2013 'Structural trends in ten-vertex endohedral clusters, M@E(10) and the synthesis of a new member of the family, [Fe@Sn10]3-'
Krämer T;Duckworth JC;Ingram MD;Zhou B;McGrady JE;Goicoechea JM; (2013) 'Structural trends in ten-vertex endohedral clusters, M@E(10) and the synthesis of a new member of the family, [Fe@Sn10]3-'. Dalton Transactions, 42 (34) [DOI] [Details]
2013 'Structural and theoretical studies of intermolecular dihydrogen bonding in [(C6F5)2(C6Cl5)B]-H···H-[TMP]'
Zaher H;Ashley AE;Irwin M;Thompson AL;Gutmann MJ;Krämer T;O'Hare D; (2013) 'Structural and theoretical studies of intermolecular dihydrogen bonding in [(C6F5)2(C6Cl5)B]-H···H-[TMP]'. Chemical Communications, 49 (84) [DOI] [Details]
2013 'Redox noninnocence in coordinated 2-(arylazo)pyridines: steric control of ligand-based redox processes in cobalt complexes'
Ghosh P;Samanta S;Roy SK;Joy S;Krämer T;McGrady JE;Goswami S; (2013) 'Redox noninnocence in coordinated 2-(arylazo)pyridines: steric control of ligand-based redox processes in cobalt complexes'. Inorganic Chemistry, 52 (24) [DOI] [Details]
2012 'A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation'
Weber K;Krämer T;Shafaat HS;Weyhermüller T;Bill E;van Gastel M;Neese F;Lubitz W; (2012) 'A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation'. Journal of the American Chemical Society, 134 (51) [DOI] [Details]
2012 'A homologous series of first-row transition-metal complexes of 2,2'-bipyridine and their ligand radical derivatives: trends in structure, magnetism, and bonding'
Irwin M;Doyle LR;Krämer T;Herchel R;McGrady JE;Goicoechea JM; (2012) 'A homologous series of first-row transition-metal complexes of 2,2'-bipyridine and their ligand radical derivatives: trends in structure, magnetism, and bonding'. Inorganic Chemistry, 51 (22) [DOI] [Details]
2012 'Inhibition of [FeFe]-hydrogenases by formaldehyde and wider mechanistic implications for biohydrogen activation'
Foster CE;Krämer T;Wait AF;Parkin A;Jennings DP;Happe T;McGrady JE;Armstrong FA; (2012) 'Inhibition of [FeFe]-hydrogenases by formaldehyde and wider mechanistic implications for biohydrogen activation'. Journal of the American Chemical Society, 134 (17) [DOI] [Details]
2012 '(Dimethylamino)borylene and related complexes of electron-rich metal fragments: Generation of nucleophile-resistant cations by spontaneous halide ejection'
Addy D.;Phillips N.;Pierce G.;Vidovic D.;Krämer T.;Mallick D.;Jemmis E.;Reid G.;Aldridge S. (2012) '(Dimethylamino)borylene and related complexes of electron-rich metal fragments: Generation of nucleophile-resistant cations by spontaneous halide ejection'. Organometallics, 31 (3):1092-1102 [DOI] [Details]
2011 'Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex'
Sparkes HA;Krämer T;Brayshaw SK;Green JC;Weller AS;Howard JA; (2011) 'Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex'. Dalton Transactions, 40 (40) [DOI] [Details]
2011 'Separating electrophilicity and Lewis acidity: the synthesis, characterization, and electrochemistry of the electron deficient tris(aryl)boranes B(C6F5)(3-n)(C6Cl5)n (n = 1-3)'
Ashley AE;Herrington TJ;Wildgoose GG;Zaher H;Thompson AL;Rees NH;Krämer T;O'Hare D; (2011) 'Separating electrophilicity and Lewis acidity: the synthesis, characterization, and electrochemistry of the electron deficient tris(aryl)boranes B(C6F5)(3-n)(C6Cl5)n (n = 1-3)'. Journal of the American Chemical Society, 133 (37) [DOI] [Details]
2011 'Isolation and assessment of the molecular and electronic structures of azo-anion-radical complexes of chromium and molybdenum. Experimental and theoretical characterization of complete electron-transfer series'
Joy S;Krämer T;Paul ND;Banerjee P;McGrady JE;Goswami S; (2011) 'Isolation and assessment of the molecular and electronic structures of azo-anion-radical complexes of chromium and molybdenum. Experimental and theoretical characterization of complete electron-transfer series'. Inorganic Chemistry, 50 (20) [DOI] [Details]
2011 'A highly distorted open-shell endohedral Zintl cluster: [Mn@Pb12]3-'
Zhou B;Krämer T;Thompson AL;McGrady JE;Goicoechea JM; (2011) 'A highly distorted open-shell endohedral Zintl cluster: [Mn@Pb12]3-'. Inorganic Chemistry, 50 (17) [DOI] [Details]
2011 'Exchange coupling through diamagnetic [Fe(CO)4]2- bridging ligands in a xenophilic cluster'
Krämer T;Lin Z;McGrady JE; (2011) 'Exchange coupling through diamagnetic [Fe(CO)4]2- bridging ligands in a xenophilic cluster'. Dalton Transactions, 40 (4) [DOI] [Details]
2011 'Probing the intrinisic structure and dynamics of aminoborane coordination at late transition metal centers: mono(σ-BH) binding in [CpRu(PR3)2(H2BNCy2)]+'
Vidovic D;Addy DA;Krämer T;McGrady J;Aldridge S; (2011) 'Probing the intrinisic structure and dynamics of aminoborane coordination at late transition metal centers: mono(σ-BH) binding in [CpRu(PR3)2(H2BNCy2)]+'. Journal of the American Chemical Society, 133 (22) [DOI] [Details]
2011 'On the structural and electronic properties of [Zn2(4,4'-bipyridine)(mes)4]n- (n=0-2), a homologous series of bimetallic complexes bridged by neutral, anionic, and dianionic 4,4'-bipyridine'
Irwin M;Krämer T;McGrady JE;Goicoechea JM; (2011) 'On the structural and electronic properties of [Zn2(4,4'-bipyridine)(mes)4]n- (n=0-2), a homologous series of bimetallic complexes bridged by neutral, anionic, and dianionic 4,4'-bipyridine'. Inorganic Chemistry, 50 (11) [DOI] [Details]
2010 'Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands'
Paul ND;Krämer T;McGrady JE;Goswami S; (2010) 'Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands'. Chemical Communications, 46 (38) [DOI] [Details]
2010 'Experimental and computational study of the structural and electronic properties of Fe(II)(2,2'-bipyridine)(mes)2 and [Fe(II)(2,2'-bipyridine)(mes)2]-, a complex containing a 2,2'-bipyridyl radical anion'
Irwin M;Jenkins RK;Denning MS;Krämer T;Grandjean F;Long GJ;Herchel R;McGrady JE;Goicoechea JM; (2010) 'Experimental and computational study of the structural and electronic properties of Fe(II)(2,2'-bipyridine)(mes)2 and [Fe(II)(2,2'-bipyridine)(mes)2]-, a complex containing a 2,2'-bipyridyl radical anion'. Inorganic Chemistry, 49 (13) [DOI] [Details]
2006 '(H2O)10 and (H2O)12 on a virtual metal surface: the growth of ice'
Henschel H;Krämer T;Lankau T; (2006) '(H2O)10 and (H2O)12 on a virtual metal surface: the growth of ice'. Langmuir, 22 (26) [DOI] [Details]
2006 'Divergent synthesis and biological evaluation of carbocyclic α-, iso- and 3′-epi-nucleosides and their lipophilic nucleotide prodrugs'
Ludek O.;Krämer T.;Balzarini J.;Meier C. (2006) 'Divergent synthesis and biological evaluation of carbocyclic α-, iso- and 3′-epi-nucleosides and their lipophilic nucleotide prodrugs'. Synthesis (Germany), (8):1313-1324 [DOI] [Details]
2004 'Ferrocenyl-substituted fluorescent anthracenes and anthraquinones'
Butler I.;Callabero A.;Kelly G.;Amey J.;Kraemer T.;Thomas D.;Light M.;Gelbrich T.;Coles S. (2004) 'Ferrocenyl-substituted fluorescent anthracenes and anthraquinones'. Tetrahedron Letters, 45 (3):467-472 [DOI] [Details]

Professional Associations

  Association Function From / To
American Chemical Society Member /
Royal Society of Chemistry Member /

Reviews

  Journal Role
Physical Chemistry Chemical Physics Reviewer
Chemical Communications Reviewer
Inorganic Chemistry Reviewer
Dalton Transactions Reviewer

Teaching Interests

CH101    General Chemistry, Physical Trends in the Periodic Table   
CH204    Inorganic Chemistry, Coordination Chemistry
CH401C  Inorganic Chemistry, Inorganic Reaction Mechanisms

External Collaborators

  Name Role / Description Country
Sophie Benjamin (Nottingham Trent University) UNITED KINGDOM
Adrian Chaplin (University of Warwick) UNITED KINGDOM
Michael Cowley (University of Edinburgh) UNITED KINGDOM
Sebastian Pike (University of Cambridge) UNITED KINGDOM
Rowan Young (NUS) SINGAPORE
Jason England (NTU) SINGAPORE