Research interests

Application of theoretical methods to analyse the properties and mechanisms of transition-metal catalyzed reactions, in particular stereoselective reactions. Evaluation of chiroptical methods such as ROA, VCD and ECD for the assignment of absolute configurations of chiral compounds.

FOR POSSIBLE BACHELOR OR MASTER PROJECTS: SEE WEBSITE

Home page / Social Media

Blog / Website: http://www.ctcc.no/people/researchers/hopmann/

Teaching

KJE-6004, MNF-6001, KJE-3102, KJE-1001

Publications in CRIStin


  • Obst, Marc Ferry; Pavlovic, Ljiljana; Hopmann, Kathrin Helen. Carbon-carbon bonds with CO2: Insights from computational studies. (prosjekt) Journal of Organometallic Chemistry 2018. ISSN 0022-328X.s doi: 10.1016/j.jorganchem.2018.02.020.

  • Vaitla, Janakiram; Hopmann, Kathrin Helen; Bayer, Annette. Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides. Organic Letters 2017; Volum 19 (24). ISSN 1523-7060.s 6688 - 6691.s doi: 10.1021/acs.orglett.7b03413.

  • Vaitla, Janakiram; Guttormsen, Yngve; Mannisto, Jere K.; Nova, Ainara; Repo, Timo; Bayer, Annette; Hopmann, Kathrin Helen. Enantioselective incorporation of CO2: status and potential. (fulltekst) ACS Catalysis 2017; Volum 7 (10). ISSN 2155-5435.s 7231 - 7244.s doi: 10.1021/acscatal.7b02306.

  • Hopmann, Kathrin Helen; Morello, Glenn Robert. A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation. ACS Catalysis 2017; Volum 7 (9). ISSN 2155-5435.s 5847 - 5855.s doi: 10.1021/acscatal.7b00764.

  • Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen. Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides. Angewandte Chemie International Edition 2017; Volum 56 (15). ISSN 1433-7851.s 4277 - 4281.s doi: 10.1002/anie.201610520.

  • Isaksen, Geir Villy; Hopmann, Kathrin Helen; Åqvist, Johan; Brandsdal, Bjørn Olav. Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase. Biochemistry 2016; Volum 55 (14). ISSN 1520-4995.s 2153 - 2162.s doi: 10.1021/acs.biochem.5b01347.

  • Hopmann, Kathrin Helen. How accurate is DFT for iridium-mediated chemistry?. (fulltekst) Organometallics 2016; Volum 35 (22). ISSN 0276-7333.s 3795 - 3807.s doi: 10.1021/acs.organomet.6b00377.

  • Kuhn, Annemarie; Tischlik, Sonja; Hopmann, Kathrin Helen; Landman, Marilé; van Rooyen, Petrus H.; Conradie, Jeanet. Structure, substitution and hydrolysis of Bis(trifluorobenzoylacetonato-O,O′)dichloro titanium(IV): An experimental and computational study. Inorganica Chimica Acta 2016; Volum 453. ISSN 0020-1693.s 345 - 356.s doi: 10.1016/j.ica.2016.08.034.

  • Hopmann, Kathrin Helen. Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples. International Journal of Quantum Chemistry 2015; Volum 115 (18). ISSN 0020-7608.s 1232 - 1249.s doi: 10.1002/qua.24882.

  • Hopmann, Kathrin Helen; Conradie, Jeanet; Tangen, Espen; Tonzetich, Zachary; Lippard, Stephen; Ghosh, Abhik. Singlet–triplet gaps of cobalt nitrosyls: insights from tropocoronand complexes. Inorganic Chemistry 2015; Volum 54 (15). ISSN 0020-1669.s 7362 - 7367.s doi: 10.1021/acs.inorgchem.5b00901.

  • Hopmann, Kathrin Helen. Iron/Brønsted Acid Catalyzed Asymmetric Hydrogenation: Mechanism and Selectivity-Determining Interactions. Chemistry - A European Journal 2015; Volum 21 (28). ISSN 0947-6539.s 10020 - 10030.s doi: 10.1002/chem.201500602.

  • Hopmann, Kathrin Helen; Kuhn, Annemarie; Conradie, Jeanet. Substitution reactions of dichlorobis(betadiketonato-O,O')titanium(IV): complexes with aryl diolato ligands: An experimental and computational study. Polyhedron 2014; Volum 67. ISSN 0277-5387.s 231 - 241.s doi: 10.1016/j.poly.2013.09.004.

  • Hopmann, Kathrin Helen; Frediani, Luca; Bayer, Annette. Iridium-PHOX-mediated alkene hydrogenation: Isomerization influences the stereochemical outcome. Organometallics 2014; Volum 33 (11). ISSN 0276-7333.s 2790 - 2797.s doi: 10.1021/om5002843.

  • Hopmann, Kathrin Helen; Bayer, Annette. Enantioselective imine hydrogenation with iridium-catalysts: Reactions, mechanisms and stereocontrol. Coordination chemistry reviews 2014; Volum 268. ISSN 0010-8545.s 59 - 82.s doi: 10.1016/j.ccr.2014.01.023.

  • Hopmann, Kathrin Helen. Full Reaction Mechanism of Nitrile Hydratase: A Cyclic Intermediate and an Unexpected Disulfide Switch. Inorganic Chemistry 2014; Volum 53 (6). ISSN 0020-1669.s 2760 - 2762.s doi: 10.1021/ic500091k.

  • Li, Xiaojun; Hopmann, Kathrin Helen; Hudecova, Jana; Isaksson, Johan; Novotná, Jana; Stensen, Wenche; Andrushchenko, Valery; Urbanová, Marie; Svendsen, John Sigurd; Bour, Petr; Ruud, Kenneth. Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods. Journal of Physical Chemistry A 2013; Volum 117 (8). ISSN 1089-5639.s 1721 - 1736.s doi: 10.1021/jp311151h.

  • Hopmann, Kathrin Helen. Cobalt-Bis(imino)pyridine-Catalyzed Asymmetric Hydrogenation: Electronic Structure, Mechanism, and Stereoselectivity. Organometallics 2013; Volum 32 (21). ISSN 0276-7333.s 6388 - 6399.s doi: 10.1021/om400755k.

  • Pikulska, Anna; Hopmann, Kathrin Helen; Bloino, Julien; Pecul, Magdalena. Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution. Journal of Physical Chemistry B 2013; Volum 117 (17). ISSN 1520-6106.s 5136 - 5147.s doi: 10.1021/jp400562n.

  • Hudecova, Jana; Hopmann, Kathrin Helen; Bour, Petr. Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method. Journal of Physical Chemistry B 2012; Volum 116 (1). ISSN 1520-6106.s 336 - 342.s doi: 10.1021/jp208785a.

  • Li, Xiaojun; Hopmann, Kathrin Helen; Hudecova, Jana; Stensen, Wenche; Novotná, Jana; Urbanová, Marie; Svendsen, John Sigurd; Bour, Petr; Ruud, Kenneth. Absolute Configuration of a Cyclic Dipeptide Reflected in Vibrational Optical Activity: Ab Initio and Experimental Investigation. Journal of Physical Chemistry A 2012; Volum 116 (10). ISSN 1089-5639.s 2554 - 2563.s doi: 10.1021/jp211454v.

  • Hopmann, Kathrin Helen; Šebestík, Jaroslav; Novotná, Jana; Stensen, Wenche; Urbanová, Marie; Svenson, Johan; Svendsen, John Sigurd; Bour, Petr; Ruud, Kenneth. Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy. Journal of Organic Chemistry 2012; Volum 77 (2). ISSN 0022-3263.s 858 - 869.s doi: 10.1021/jo201598x.

  • Hopmann, Kathrin Helen; Ghosh, Abhik. Mechanism of Cobalt-Porphyrin-Catalyzed Aziridination. Journal of the American Chemical Society 2011; Volum 1 (6). ISSN 0002-7863.s 597 - 600.s doi: 10.1021/cs1001114.

  • Sandala, Gregory M.; Hopmann, Kathrin Helen; Ghosh, Abhik; Noodleman, Louis. Calibration of DFT Functionals for the Prediction of Fe-57 Mossbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential. Journal of Chemical Theory and Computation 2011; Volum 7 (10). ISSN 1549-9618.s 3232 - 3247.s doi: 10.1021/ct200187d.

  • Hopmann, Kathrin Helen; Bayer, Annette. On the Mechanism of Iridium-Catalyzed Asymmetric Hydrogenation of Imines and Alkenes: A Theoretical Study. Organometallics 2011; Volum 30 (9). ISSN 0276-7333.s 2483 - 2497.s doi: 10.1021/om1009507.

  • Hopmann, Kathrin Helen; Cardey, Bruno; Gladwin, Mark T.; Kim-Shapiro, Daniel B.; Ghosh, Abhik. Hemoglobin as a Nitrite Anhydrase: Modeling Methemoglobin-Mediated N2O3 Formation. Chemistry - A European Journal 2011; Volum 17 (23). ISSN 0947-6539.s 6348 - 6358.s doi: 10.1002/chem.201003578.

  • Hopmann, Kathrin Helen; Ruud, Kenneth; Pecul, Magdalena; Kudelski, Andrzej; Dracinsky, Martin; Bour, Petr. Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra. Journal of Physical Chemistry B 2011; Volum 115 (14). ISSN 1520-6106.s 4128 - 4137.s doi: 10.1021/jp110662w.

  • Conradie, Jeanet; Hopmann, Kathrin Helen; Ghosh, Abhik. Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}(7) Units. Journal of Physical Chemistry B 2010; Volum 114 (25). ISSN 1520-6106.s 8517 - 8524.s doi: 10.1021/jp101847y.

  • Hopmann, Kathrin Helen; Stuurman, Nomampondomise F.; Muller, Alfred; Conradie, Jeanet. Substitution and Isomerization of Asymmetric beta-Diketonato Rhodium(I) Complexes: A Crystallographic and Computational Study. Organometallics 2010; Volum 29 (11). ISSN 0276-7333.s 2446 - 2458.s doi: 10.1021/om1000138.

  • Hopmann, Kathrin Helen; Noodleman, L; Ghosh, Abhik. Spin Coupling in Roussin's Red and Black Salts. Chemistry - A European Journal 2010; Volum 16 (34). ISSN 0947-6539.s 10397 - 10408.s doi: 10.1002/chem.200903344.

  • Hopmann, Kathrin Helen; Ghosh, Abhik; Noodleman, L. Density Functional Theory Calculations on Mossbauer Parameters of Nonheme Iron Nitrosyls. Inorganic Chemistry 2009; Volum 48 (19). ISSN 0020-1669.s 9155 - 9165.s doi: 10.1021/ic9008784.

  • Hopmann, Kathrin Helen; Conradie, Jeanet; Ghosh, Abhik. Broken-Symmetry DFT Spin Densities of Iron Nitrosyls, Including Roussin's Red and Black Salts: Striking Differences between Pure and Hybrid Functionals. Journal of Physical Chemistry B 2009; Volum 113 (30). ISSN 1520-6106.s 10540 - 10547.s doi: 10.1021/jp904135h.

  • Hopmann, Kathrin Helen; Conradie, J. Density Functional Theory Study of Substitution at the Square-Planar Acetylacetonato-dicarbonyl-rhodium(I) Complex. Organometallics 2009; Volum 28 (13). ISSN 0276-7333.s 3710 - 3715.s doi: 10.1021/om900133s.

  • Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen. Sulfones and Sulfoxonium Ylides in Cascade Reactions: New Approaches to Heterocycles​.. Organic Chemistry Winter meeting (OKV - 31), Skeikampen, Oslo, Norway. 2017-01-12 - 2017-01-15 2017.

  • Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen. Sulfones and Sulfoxonium Ylides in Cascade Reactions: New Approaches to Heterocycles​.. CADIAC Meeting 2017-11-22 - 2017-11-23 2017.

  • Hopmann, Kathrin Helen. Selectivity!. CADIAC annual meeting 2017-11-22 - 2017-11-23 2017.

  • Hopmann, Kathrin Helen. Kan CO2 bli en ressurs?. Arctic Operations 2017-10-24 - 2017-10-26 2017.

  • Frediani, Luca; Hopmann, Kathrin Helen; Jørgensen, Trond; Smalås, Arne O.. Hvordan kan UiTs restrukturering gjøres mer hensiktsmessig?. Bladet Nordlys 2017.s doi: http://nordnorskdebatt.no/article/hvordan-kan-uits-restrukturering%20.

  • Hopmann, Kathrin Helen. Usage of CO2 in chemical synthesis. Meeting with Norwegian Politicians at Finnfjord AS 2017-03-30 - 2017-03-30 2017.

  • Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen. Iridium-Catalyzed Synthesis of Indoles and Pyrroles from Sulfoxonium Ylides.. 21st International Conference on Organic Synthesis (ICOS), Mumbai, India. 2016-12-11 - 2016-12-16 2016.

  • Hopmann, Kathrin Helen. Quantum chemistry as a tool in asymmetric catalysis. Annual meeting of the CO2 Activation Centre at Århus University 2016-11-17 - 2016-11-18 2016.

  • Mennucci, Benedetta; Eisenstein, Odile; Fliegl, Heike; Hopmann, Kathrin Helen; Helgaker, Trygve; Ruud, Kenneth. FemEx—Female Excellence in Theoretical and Computational Chemistry. International Journal of Quantum Chemistry 2015. ISSN 0020-7608.s doi: 10.1002/qua.24961.

  • Hopmann, Kathrin Helen; Pelmenschikov, Vladimir; Han Du, Wen-Ge; Noodleman, Louis. Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective. John Wiley & Sons 2015 ISBN 978-1-118-89831-4.

  • Hopmann, Kathrin Helen. QM-studies of homogeneous and enzymatic catalysis. Seminar Uppsala University (BMC) 2015-03-13 - 2015-03-13 2015.

  • Hopmann, Kathrin Helen. Selectivity-determining interactions in asymmetric transition metal-catalyzed reactions. 3rd Nordic Meeting in Organometallic Chemistry 2015-03-11 - 2015-03-12 2015.

  • Hopmann, Kathrin Helen. An unlikely bond, a metal ring, and a 7-year wait: Nitrile Hydratase unveiled.. 6th Joint CTCC meeting 2014-04-07 - 2014-04-08 2014.

  • Hopmann, Kathrin Helen. The Full Reaction Mechanism of Nitrile Hydratase: a Cyclic Intermediate and an Unexpected Disulfide Switch. Promoting Female Excellence in Theoretical and Computational Chemistry II (FemEx) 2014-06-13 - 2014-06-16 2014.

  • Hopmann, Kathrin Helen. Asymmetric transition-metal catalyzed hydrogenation reactions: Insights into the selectivity-determining factors. NKS meeting in Lillestrøm 2014-10-29 - 2014-10-30 2014.

  • Hopmann, Kathrin Helen. C1-symmetric bis(imino) pyridine cobalt complexes: electronic structure and catalytic properties. Very Accurate and Large Computations and Applications (VALCA) 2013-06-09 - 2013-06-12 2013.

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