Computational mechanism studies

Current mechanistic investigations usually involve a theoretical component. We have a substantial expertise in this area. Some specific examples can be found under the heading Metal-catalyzed coupling reactions. We generally use DFT methods for these investigations. Depending on the reaction under study, we account for solvent and counterions as well as vdW interactions.

We frequently supply computational expertise in collaborative efforts, with groups in Europe as well as USA. Collaborations can involve our focus area, homogeneous catalysis, but also more general organic reactivity.

Some recent references

• α-Arylation by Rearrangement: On the Reaction of Enolates with Diaryliodonium Salts
  Per-Ola Norrby, Tue B. Petersen, Marcin Bielawski, and Berit Olofsson, Chem. Eur. J. 2010, 16, 8251-8254
• On the mechanism of the rhodium catalyzed acrylamide hydrogenation
  Vincenzo Verdolino, Aaron Forbes, Paul Helquist, Per-Ola Norrby, and Olaf Wiest, J. Mol. Catal. A 2010, 324, 9-14
• DFT-Based Explanation of the Effect of Simple Anionic Ligands on the Regioselectivity of the Heck Arylation of Acrolein Acetals
  Signe T. Henriksen, David Tanner, Sandro Cacchi, and Per-Ola Norrby, Organometallics 2009, 28, 6201-6205
• Asymmetric Synthesis of Iridoid Derivatives Using Resolved 2-Phenylindoline as a Chiral Auxiliary
  Ellen M. Santangelo, Ilme Liblikas, Anoma Mudalige, Karl W. Törnroos, Per-Ola Norrby, and C. Rikard Unelius, Eur. J. Org. Chem. 2008, 5915-5921
• Mechanisms of Air Oxidation of Ethoxylated Surfactants - Computational Estimations of Energies and Reaction Behaviors
  Carina Bäcktorp, Anna Börje, J. Lars. G. Nilsson, Ann-Therese Karlberg, Per-Ola Norrby, and Gunnar Nyman, Chem. Eur. J. 2008, 14, 9549-9554
• A Combined Experimental and Theoretical Study of the Mechanism and Enantioselectivity of the Palladium-Catalyzed Intermolecular Heck Coupling
  Signe T. Henriksen, Per-Ola Norrby, Päivi Kaukoranta, and Pher G. Andersson, J. Am. Chem. Soc. 2008, 130, 10414-10421