Research interests

Application of theoretical methods to analyse the properties and mechanisms of transition-metal catalyzed reactions, in particular stereoselective reactions. Conversion of biomass and CO2 to products with higher value.

FOR POSSIBLE BACHELOR OR MASTER PROJECTS: SEE site.uit.no/choco

Research projects

iCCU: site.uit.no/iccu

CHOCO: site.uit.no/CHOCO

NordCO2: site.uit.no/nordco2

MarVal: site.uit.no/marval

Hylleraas: www.hylleraas.no

DeFACTO

Home page / Social Media

Blog / Website: https://site.uit.no/choco
Facebook: https://www.facebook.com/CHOCO.UIT/

Teaching

KJE-6004, MNF-6001, KJE-3102, KJE-1001, KJE-8075

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.

  • Morello, Glenn Robert; Zhong, Hongyu; Chirik, Paul J.; Hopmann, Kathrin Helen. Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity. Chemical Science 2018. ISSN 2041-6520.

  • Pavlovic, Ljiljana; Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen. Rhodium-Catalyzed Hydrocarboxylation: Mechanistic Analysis Reveals Unusual Transition State for Carbon–Carbon Bond Formation. (fulltekst) (prosjekt) Organometallics 2018. ISSN 0276-7333.

  • 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.

  • Hopmann, Kathrin Helen. Selectivity! (ICIQ). Computational Catalysis for Sustainable Chemistry (prosjekt) 2018-06-13 - 2018-06-15 2018.

  • Hopmann, Kathrin Helen. CO2 Conversion: Fuels, Chemicals, and Mars Missions. ARC foredrag 2018-05-23 - 2018-05-23 2018.

  • Hopmann, Kathrin Helen. Selecvtivity!. Hylleraas Seminars (omtale) 2018-03-02 - 2018-03-02 2018.

  • Hopmann, Kathrin Helen. Overview of NordCO2. 1st meeting of the Nordic Consortium on CO2 Conversion 2018-05-14 - 2018-05-16 2018.

  • Hopmann, Kathrin Helen. Trodde Du?. Utstilling 'Trodde Du' (data) (omtale) (prosjekt) 2018-03-08 - 2018-03-26 2018.

  • Hopmann, Kathrin Helen. Faces of CO2. CO2 days (data) (omtale) 2018-04-14 - 2018.

  • Hopmann, Kathrin Helen. Overview of CHOCO research. 1st meeting of the Nordic Consortium on CO2 Conversion 2018-05-14 - 2018-05-16 2018.

  • 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.

  • Hopmann, Kathrin Helen; Guttormsen, Yngve. Active webpages for projects CHOCO, NordCO2 og iCCU. (prosjekt) 2017.

  • Hopmann, Kathrin Helen. "Project CHOCO: Catalysts for CO2 Conversion" in CTCC annual report 2016. (fulltekst) 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. The new ABC of chemistry: Asymmetric Base-metal Catalysis in CTCC annual report 2013. (fulltekst) 2014.

  • 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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