Publications Hopmann

Full publication profile for Kathrin H. Hopmann:

Peer-reviewed Scientific Articles (* marks articles where I am corresponding author)

  1. Iron‐Catalyzed Carbenoid Transfer Reactions of Vinyl Sulfoxonium Ylides: An Experimental and Computational Study, Vaitla, J.; Bayer, A.; Hopmann, K.H.*, Angewandte Chemie IE 2018, In Press.
  2. Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity Morello, G. R.; Zhong, H.; Chirik, P. J.; Hopmann, K.H.* Chemical Science 2018, 9, 4977.
  3. Rhodium-Catalyzed Hydrocarboxylation: Mechanistic Analysis Reveals Unusual Transition State for C-C Bond Formation Pavlovic, ; Vaitla, J.; Bayer, A.; Hopmann, K. H.* Organometallics 2018, 37, 941-948.
  4. Carbon-Carbon bonds with CO2: Insights from Computational Studies Obst, M.; Pavlovic, Lj.; Hopmann, K. H.* J. Organomet. Chem. 2018, (Invited mini-review), 864, 115.
  5. Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides Vaitla, J.; Hopmann, K.H., Bayer, A. Organic Letters 2017, 19, 6688-6691.
  6. Enantioselective CO2 Incorporation: Status and Potential Vaitla, J.; Guttormsen, Y.; Mannisto, J.; Nova, A.; Repo, T.; Bayer, A.; Hopmann, K.H.* ACS Catalysis 2017, 7, 7231–7244 (Invited Perspective article)
  7. A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation Morello, G.; Hopmann, K.H.*, ACS Catalysis 2017, 7, 5847–5855.
  8. Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides, Vaitla, J.; Bayer, A.; Hopmann, K.H. Angewandte Chemie International Edition 2017, 56, 4277 – 4281.
  9. How accurate is DFT for iridium-mediated chemistry Hopmann, K.H.*, Organometallics 2016 , 35, 3795. (Featured on cover)
  10. Structure, substitution and hydrolysis of bis(trifluorobenzoylacetonato-O,O’)dichloro Ti(IV): an experimental and com- putational study Kuhn, A; Tischlik, S; Hopmann, KH; Landman, M; van Royen, PH; Conradie, J Inorg. Chim. Acta 2016, 453, 345.
  11. Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase, Isaksen, G. V.; Hopmann, K.H.; Åqvist, J.; Brandsdal, B. O. Biochemistry 2016, 55, 2153–2162.
  12. Singlet–Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes, Hopmann, K.H.; Conradie, J.; Tangen, E.; Tonzetich, Z. J.; Lippard, S. J.; Ghosh, A. Inorg. Chem. 2015, 54, 7362–7367.
  13. Iron-Brønsted-acid-catalysed asymmetric hydrogenation: Mechanism and selectivity-determining interactions, Hopmann, K.H.*; Chem. Eur. J. 2015, 21, 10020–10030. (Featured as Frontispiece).
  14. Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples, Hopmann, K.H.*, International J. Quantum Chem. 2015, 115, 1232-1249. (Invited review)
  15. Iridium-PHOX-mediated alkene hydrogenation: Isomerisation influences the stereochemical outcome, Hopmann, K.H.*; L. Frediani, Bayer, A. Organometallics, 2014, 33, 2790–2797.
  16. Full reaction mechanism of nitrile hydratase: a cyclic intermediate and an unexpected disulfide switch, Hopmann, K.H.*; Inorg. Chem., 2014, 53, 2760. (Communication)
  17. Enantioselective Imine Hydrogenation with iridium Catalysts: Reactions, Mechanisms, and Stereocontrol, Hopmann, K.H.*; Bayer, A. Coord. Chem. Rev. 2014, 268, 59-82. (Review)
  18. Substitution kinetics of aryl diolato ligands at dichlorobis(betadiketonato-O,O’)titanium (IV): Experimental and Computational study. Hopmann, K.H.; Kuhn, ; Conradie, J. Polyhedron 2014, 67, 231.
  19. Cobalt-Bis(imino)pyridine-Catalyzed Asymmetric Hydrogenation: Electronic Structure, Mechanism, and Stereoselectivity, Hopmann, K. H.*, Organometallics 2013, 32, 6388.
  20. Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods, Li, X.-J.; Hopmann, K.H.*; Hudecova, J.; Isaksson, J.; Novotna, J.; Stensen, W.; Andrushchenko, V.; Urbanova, M.; Svendsen, J. S.; Bour, P.; Ruud, K. J. Phys. Chem. A, 2013, 117, 1721–1736.
  21. Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution, Pikulska, A.;Hopmann, K.H.; Bloino, J.; Pecul, M. J. Phys. Chem. B 2013, 117, 5136–47.
  22. Correction of the Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method Hudecova, J. ; Hopmann, K. H.; Bouř, P. J. Phys. Chem. B. 2012, 116, 336-342.
  23. Absolute configuration of a cyclic dipeptide reflected in vibrational optical activity: ab initio and experimental investigation Li, X; Hopmann, KH; Hudecova, J; Stensen, W; Novotná, J; Urbanová, M; Svendsen, JS; Bouř, P; Ruud, K J. Phys. Chem.  A 2012, 116, 2554.
  24. Determining the absolute configuration of two marine compounds using vibrational vhiroptical spectroscopy Hopmann, K.H.*; Šebestík, J.; Novotná, J.; Stensen, W.; Urbanová, M.; Svenson, J.; Svendsen, J. S.; Bouř, P; Ruud, K., J. Org. Chem. 2012, 77, 858.
  25. Calibration of DFT Functionals for the Prediction of 57Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes Sandala, G. M.; Hopmann, K. H.; Ghosh, A.; Noodleman, L. J. Chem. Theory. Comp. 2011, 7, 3232-3247.
  26. Hemoglobin as Nitrite Anhydrase: Modeling Methemoglobin-Mediated N2O3 Formation Hopmann, K.H.; Cardey, B.; Gladwin, M.T.; Kim-Shapiro, D.B.; Ghosh, A. Chem. Eur. J. 2011, 17, 6348-6358 (Article featured on the Cover)
  27. Mechanism of Cobalt-Porphyrin-Catalyzed Aziridination Hopmann, K.H.; Ghosh, A. ACS Catalysis 2011, 1, 597-600.
  28. Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra Hopmann, K.H.*; Ruud, K.; Pecul, M.; Kudelski, A.; Dračínský, M.; Bouř, P., J. Phys. Chem. B. 2011, 115, 4128-4137.
  29. On the Mechanism of Iridium-Catalysed Asymmetric Hydrogenation of Imines and Alkenes: A Theoretical Study Hopmann, K.H.*; Bayer, A. Organometallics 2011,30, 2483-2497.
  30. Spin Coupling in Roussin’s Red and Black Salts Hopmann, K.H.; Ghosh, A.; Noodleman, L., Chem. Eur. J. 2010, 16, 10397.
  31. Understanding the Unusually Straight: A Search for MO Insights into Linear {FeNO}7 Units Conradie, J.; Hopmann, K.H.; Ghosh, A., J.  Phys. Chem. B 2010, 114, 8517–8524.
  32. Substitution and Isomerisation of Asymmetric β-Diketonato Rhodium(I) Complexes: A Crystallographic and Computational Study Hopmann, K.H.; Stuurman, N. F.; Muller, A.; Conradie, J. Organometallics 2010, 29, 2446-2458.
  33. Density Functional Theory Calculations on Mössbauer Parameters of Nonheme Iron Nitrosyls Hopmann, K.H.; Ghosh, A.; Noodleman, L., Inorg. Chem. 2009, 48, 9155-9165.
  34. Broken-Symmetry DFT Spin Densities of Iron Nitrosyls, Including Roussin’s Red and Black Salts: Striking Differences between Pure and Hybrid Functionals Hopmann, K.H.; Conradie, J.; Ghosh, A., J. Phys. Chem. B 2009, 113, 10540-10547.
  35. Density Functional Theory Study of Substitution at the Square-Planar Acetylacetonato-dicarbonyl-rhodium(I) Complex Hopmann, K.H.; Conradie, J., Organometallics 2009, 28, 3710-3715.
  36. On the Role of Tyrosine as Catalytic Base in Nitrile Hydratase, Hopmann, K.H.; Himo, F., Eur.  J. Inorg. Chem. 2008, 3452.
  37. Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase Hopmann, K.H.; Himo, F., J. Chem. Theory Comp. 2008, 4, 1129-1137.
  38. Cyanolysis and Azidolysis of Epoxides by Haloalcohol Dehalogenase: Theoretical Study of the Reaction Mechanism and Origins of RegioselectivityHopmann, K.H.; Himo, F., Biochemistry 2008, 47, 4973 – 4982.
  39. Theoretical Investigation of the Second-Shell Mechanism of Nitrile Hydratase, Hopmann, K.H.; Himo, F., Eur. J. Inorg. Chem. 2008, 9, 1406-1412.
  40. Theoretical Investigation of the First-Shell Mechanism of Nitrile Hydratase Hopmann, K.H.; Guo, J.D.; Himo, F., Chem. Eur. J.  2007, 46, 4850-4856.
  41. Efficient Expression of Recombinant Human Monoclonal Antibodies in Drosophila S2 cells, Johansson, D.X.; Drakenberg, K.; Hopmann, K.H.; Schmidt, A.; Yari, F.; Hinkula, J.; Persson, M.A., Immunol. Methods. 2007, 318, 37-46.
  42. Insights into the Reaction Mechanism of Soluble Epoxide Hydrolase from Theoretical Active Site Mutants, Hopmann, K.H.; Himo, F., Phys. Chem. B. 2006, 110, 21299-21310.
  43. Theoretical study of the Full Reaction Mechanism of Human Soluble Epoxide Hydrolase Hopmann, K.H.; Himo, F.  Chemistry Eur. J. 2006, 12, 6898-6909.
  44. Catalytic Mechanism of Limonene Epoxide Hydrolase, a Theoretical Study, Hopmann, K.H.; Hallberg, B.M.; Himo, F., J. Am. Chem. Soc. 2005, 127, 14339-14347.
  45. Substrate specificity of the metalloproteinase pregnancy-associated plasma protein-A assessed by mutagenesis and analysis of synthetic peptides: substrate residues distant from the scissile bond are critical for proteolysis, Laursen, L.S.; Overgaard, M.; Nielsen, C.G., Boldt, H.B.; Hopmann, K.H.; Conover, C.A.; Sottrup-Jensen, L.; Giudice, L.C.; Oxvig, C., BioChem. J. 2002, 367, 31.

 Book Chapters and Theses

  1. Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron Sulfur Clusters – A Broken Symmetry DFT Perspective, Hopmann, K.H.; Pelmenschikov, V.; Han Du, W.-G.; Noodleman, L.; in Spin states in Biochemistry and Inorganic Chemistry, M. Swart, Ed., Wiley, 2015, pp. 297-326.
  2. Quantum Chemical Modeling of Enzymatic Reactions – Applications to Epoxide-Transforming Enzymes, Hopmann, K.H.; Himo, F. in Comprehensive Natural Products II, Chemistry and Biology; Mander, L., Lui, H.-W., Eds.; 2010; vol. 8, 719–747.
  3. Electronic Structure Calculations: Transition Metal-NO Complexes Ghosh, A.; Hopmann, K.H.; Conradie, J. in Computational Inorganic and Bioinorganic Chemistry; Solomon, E. I., Scott, R. A., King, R. B., Eds.; 2009; pp 389-410.
  4. Nitrile Hydratases and Epoxide-Transforming Enzymes: Quantum Chemical Modeling of Reaction Mechanisms and Selectivities, Hopmann, K.H., PhD Thesis, ISBN 9789171786401, Royal Institute of Technology (KTH) Stockholm, Sweden, 2008.
  5. Quantum Chemical Studies of Epoxide-Transforming Enzymes Hopmann, K.H., Licentiate Thesis, ISBN 9789171786401, Royal Institute of Technology (KTH) Stockholm, Sweden, 2007.

 Editorials, Popular Science Articles, Comments

  1. Trodde Du? Dundas, K. O. H.; Hopmann, K. H.; Olsson, M. NordNorsk Debatt, 28.09. 2018.
  2. Hvordan kan UiT’s restrukturering gjøres mer hensiktsmessig? Frediani, L.; Hopmann, K. H.; Jørgensen, T.; Smalås, A. NordNorsk Debatt, 21.06.2017.
  3. (Editorial) FemEx—female excellence in theoretical and computational chemistry, Mennucci, B.; Eisenstein, O.; Fliegl, H; Hopmann, K.H.; Helgaker, T.; Ruud, K. J. Quantum Chem. 2015, 115, 1195–1196.
  4. Project CHOCO: Catalysts for CO2 Conversion, Hopmann, K. H., 2017, in “CTCC annual report 2016”.
  5. The new ABC of chemistry: Asymmetric Base-metal Catalysis, Hopmann, K. H., 2014 inCTCC annual report 2013”.
  6. Kiroptisk spektroskopi Hopmann, K.H.; Ruud, K. Kjemi  2011
  7. Datamaskiner beregner verden Hopmann, K. H.; Ruud, K. Nordlys 09.2010