Publications from the CHOCO group


  • Ljiljana Pavlovic, Martin Pettersen, Ashot Gevorgyan, Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Computational and experimental insights into asymmetric Rh‐catalyzed hydrocarboxylation with CO2, Eur. J. Org, Chem. 2020,
  • Ljiljana Pavlovic Towards Enantioselective Carboxylation and Hydrogenation Reactions (Quantum Chemical Modelling of Homogeneous Reactions). Doctoral thesis 2020.
  • Anders Brakestad, Stig R. Jensen, Peter Wind, Marco D’Alessandro, Luigi Genovese, Kathrin H. Hopmann, and Luca Frediani. Static polarizabilities at the basis set limit: A benchmark of 124 species. J. Chem. Theory Comput. 2020. doi: 10.1021/acs.jctc.0c00128.

  • Rosie J. Somerville, Carlota Odena, Marc Ferry Obst, Nilay Hazari, Kathrin Helen Hopmann, Ruben Martin. Ni(I)–Alkyl Complexes Bearing Phenanthroline Ligands: Experi-mental Evidence for CO2 Insertion at Ni(I) Centers. J. Am. Chem. Soc. 2020. doi: 10.1021/jacs.0c04695.
  • Diego Garcia-Lopez, Ljiljana Pavlovic, Kathrin Helen Hopmann To Bind or Not to Bind: Mechanistic Insights into C–CO2 Bond Formation with Late Transition Metals. Organometallics 2020. doi: 10.1021/acs.organomet.0c00090

    Aya Ismael, Troels Skrystrup, Annette Bayer. Carbonylative Suzuki-Miyaura couplings of sterically hindered aryl halides: Synthesis of 2-aroylbenzoate derivatives. Org. Bioorg. Chem. 2020. doi: 10.1039/D0OB00044B.

  • Marc Ferry Obst, Ashot Gevorgyan, Annette Bayer, Kathrin Helen Hopmann. Mechanistic insights into copper-catalyzed carboxylations, Organometallics 2020, doi: 10.1021/acs.organomet.9b00710.
  • Ashot Gevorgyan, Kathrin Helen Hopmann, Annette BayerExploration of New Biomass‐Derived Solvents: Application to Carboxylation Reactions. ChemSusChem 2020. doi:10.1002/cssc.201903224
  • Ashot Gevorgyan, Kathrin Helen Hopmann, Annette Bayer. Formal C-H Carboxylation of Unactivated Arenes. Chem Eur J  2020. doi:10.1002/chem.202000515


  • Ashot Gevorgyan, Marc Ferry Obst, Yngve Guttormsen, Feliu Maseras, Kathrin Helen Hopmann, Annette Bayer. Caesium Fluoride-Mediated Hydrocarboxylation of Alkenes and Allenes: Scope and Mechanistic Insights. Chemical Science 2019, 10072. doi: 10.1039/C9SC02467K

  • Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Vinyl Sulfoxonium Ylide: A New Vinyl Carbenoid Transfer Reagent for the Synthesis of Heterocycles. Synlett 2019 doi: 10.1055/s-0037-1611771

  • Kathrin Helen Hopman,
    How To Make Your Computational Paper Interesting and Have It Published, Organometallics 2019, 38, 603-605. doi: 10.1021/acs.organomet.8b00942


  • Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Iron‐Catalyzed Carbenoid Transfer Reactions of Vinyl Sulfoxonium Ylides: An Experimental and Computational Study. Angewandte Chemie IE 2018 doi:10.1002/anie.201810451. Selected as research highlight at Synfacts important insight. doi: 10.1055/s-0037-1611413
  • Janakiram Vaitla, Annette Bayer. Sulfoxonium ylide derived metal-carbenoids in organic synthesis (Review). Synthesis 2019, doi: 10.1055/s-0037-1610328
  • Glenn Morello, Hyong Zhong, Paul J. Chirik, Kathrin Helen Hopmann. Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity Chemical Science 2018 doi: 10.1039/C8SC01315B
  • Ljiljana Pavlovic, Janakiram Vaitla, Annette Bayer, Kathrin Helen Hopmann. Rhodium-Catalyzed Hydrocarboxylation: Mechanistic Analysis Reveals Unusual Transition State for Carbon–Carbon Bond Formation. Organometallics 2018. doi: 10.1021/acs.organomet.7b00899
  • Marc Ferry Obst, Ljiljana Pavlovic, Kathrin Helen Hopmann. Carbon-carbon bonds with CO2: Insights from computational studies. Journal of Organometallic Chemistry 2018. doi: 10.1016/j.jorganchem.2018.02.020


  • Janakiram Vaitla, Kathrin Helen Hopmann, Annette Bayer. Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides. Organic letters 2017. doi: 10.1021/acs.orglett.7b03413
  • Janakiram Vaitla, Yngve Guttormsen, Jere K. Mannisto, Ainara Nova, Timo Repo, Annette Bayer, Kathrin Helen HopmannEnantioselective Incorporation of CO2: Status and Potential. ACS Catalysis 20177, 7231–7244 ISSN 2155-5435. doi: 10.1021/acscatal.7b02306.
  • Morello, Glenn Robert, Hopmann, Kathrin Helen Hopmann.
    A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation. ACS Catalysis 2017. ISSN 2155-5435.s doi:
  • Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin.
    Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides. Angewandte Chemie International Edition 2017, 56, 4277 – 4281. doi: 10.1002/anie.201610520
  • Skagseth, Susann; Akhter, Sundus; Paulsen, Marianne H; Muhammad, Zeeshan; Samuelsen, Ørjan; Leiros, Hanna-Kirsti S.; Bayer, Annette.
    Metallo-β-lactamase inhibitors by bioisosteric replacement: preparation, activity and binding. European Journal of Medicinal Chemistry 2017; Volum 135. ISSN 0223-5234.s 159 – 173.s doi: 10.1016/j.ejmech.2017.04.035.
  • Morello,G.R.
    Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials J. Mol. Modelling.  23:174
    doi: 10.1007/s00894-017-3348-2

For earlier publications, see here (K. Hopmann) and here (A. Bayer).