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David Balcells

Image of David Balcells
Norwegian version of this page
Phone +47-22857255
Room V228
Visiting address Sem Sælandsvei 26 Kjemibygningen 0371 OSLO
Postal address Postboks 1033 Blindern 0315 OSLO

Research Interests

Theoretical and computational chemistry applied to the study of inorganic and
organometallic systems, in close collaboration with experimental groups working
in the following topics:

  • Metal-Catalyzed C-H Activation
  • Catalytic Water Oxidation
  • Asymmetric Catalysis

Personal homepage



Selected Publications

"Cyclization by a double intramolecular Heck reaction. A DFT study"
Organometallics 2004, 23, 2784.

"Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide"
J. Am. Chem. Soc. 2005, 127, 3624.

"The rebound mechanism in catalytic C-H oxidation by MnO(tpp)(Cl) from DFT studies: electronic nature of the active species"
Chem. Commun. 2008, 744.

"Highly active and robust Cp* iridium complexes for catalytic water oxidation"
J. Am. Chem. Soc. 2009, 131, 8730.

"C-H bond activation in transition metal species from a computational perspective"
Chem. Rev. 2010, 110, 749.

"Basic ancillary ligands promote O-O bond formation in iridium-catalyzed water oxidation. A DFT study"
Dalton Trans. 2011, 40, 11241.

"Cp* iridium catalysts for selective C-H oxidation via direct oxygen insertion. A Joint Experimental/Computational study"
ACS Catalysis 2012, 2, 208.


  • Beromi, Megan Mohadjer; Nova, Ainara; Balcells, David; Brasacchio, Ann M; Brudvig, Gary W.; Guard, Louise M.; Hazari, Nilay & Vinyard, David J (2017). Mechanistic study of an improved Ni precatalyst for Suzuki-Miyaura reactions of aryl sulfamates: Understanding the role of Ni(I) species. Journal of the American Chemical Society.  ISSN 0002-7863.  139(2), s 922- 936 . doi: 10.1021/jacs.6b11412
  • Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Heyn, Richard H.; Tilset, Mats & Laurenczy, Gábor (2017). trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway. ACS Catalysis.  ISSN 2155-5435.  7(8), s 5023- 5034 . doi: 10.1021/acscatal.7b01364
  • Balcells, David (2016). Insight into Metal-Catalyzed Water Oxidation from a DFT Perspective. Advances in Organometallic Chemistry.  ISSN 0065-3055. . doi: 10.1016/bs.adomc.2016.01.001
  • Balcells, David; Clot, Eric; Eisenstein, Odile; Nova, Ainara & Perrin, Lionel (2016). Deciphering Selectivity in Organic Reactions: A Multifaceted Problem. Accounts of Chemical Research.  ISSN 0001-4842.  49(5), s 1070- 1078 . doi: 10.1021/acs.accounts.6b00099
  • Balcells, David; Eisenstein, Odile; Tilset, Mats & Nova, Ainara (2016). Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective. Dalton Transactions.  ISSN 1477-9226.  45(13), s 5504- 5513 . doi: 10.1039/c5dt05014f
  • Charboneau, David J.; Balcells, David; Hazari, Nilay; Lant, Hannah M.C.; Mayer, James M.; Melvin, Patrick R.; Mercado, Brandon Q.; Morris, Wesley D.; Repisky, Michal & Suh, Hee-Won (2016). Dinitrogen-facilitated reversible formation of a Si-H bond in a pincer-supported Ni complex. Organometallics.  ISSN 0276-7333.  35(18), s 3154- 3162 . doi: 10.1021/acs.organomet.6b00514
  • Holmsen, Marte Sofie; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Tråseth, Eline Aasen; Heyn, Richard H. & Tilset, Mats (2016). Small-molecule activation at Au(III): metallacycle construction from ethylene, water and acetonitrile. Dalton Transactions.  ISSN 1477-9226.  45(37), s 14719- 14724 . doi: 10.1039/c6dt01648k
  • Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Choi, Bonnie; Mercado, Brandon Q; Roy, Xavier; Balcells, David; Brudvig, Gary W. & Crabtree, Robert H. (2016). High Oxidation State Iridium Mono-μ-oxo Dimers Related to Water Oxidation Catalysis. Journal of the American Chemical Society.  ISSN 0002-7863.  138(49), s 15917- 15926 . doi: 10.1021/jacs.6b07716
  • Strom, Alexandra Eve; Balcells, David & Hartwig, John F. (2016). Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes. ACS Catalysis.  ISSN 2155-5435.  6(9), s 5651- 5665 . doi: 10.1021/acscatal.6b01320
  • Hruszkewycz, Damian; Guard, Louise M.; Balcells, David; Feldman, Nicola; Hazari, Nilay & Tilset, Mats (2015). Effect of 2-substituents on allyl-supported precatalysts for the Suzuki-Miyaura reaction: Relating catalytic efficiency to the stability of palladium(I) bridging allyl dimers. Organometallics.  ISSN 0276-7333.  34(1), s 381- 394 . doi: 10.1021/om501250y
  • Melvin, Patrick R.; Balcells, David; Hazari, Nilay & Nova, Ainara (2015). Understanding Precatalyst Activation in Cross-Coupling Reactions: Alcohol Facilitated Reduction from Pd(II) to Pd(0) in Precatalysts of the Type (η3-allyl)Pd(L)(Cl) and (η3-indenyl)Pd(L)(Cl). ACS Catalysis.  ISSN 2155-5435.  5(9), s 5596- 5606 . doi: 10.1021/acscatal.5b01291
  • Melvin, Patrick R.; Nova, Ainara; Balcells, David; Dai, Wei; Hazari, Nilay; Hruszkewycz, Damian P.; Shah, Hemali P. & Tudge, Matthew T. (2015). Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (η3-1-tBu-indenyl)2(μ-Cl)2Pd2. ACS Catalysis.  ISSN 2155-5435.  5(6), s 3680- 3688 . doi: 10.1021/acscatal.5b00878
  • Sharninghausen, Liam S.; Mercado, Brandon Q; Crabtree, Robert H.; Balcells, David & Campos, Jesus (2015). Gel-assisted crystallization of [Ir4(IMe)7(CO)H10]2+ and [Ir4(IMe)8H9]3+ clusters derived from catalytic glycerol dehydrogenation. Dalton Transactions.  ISSN 1477-9226.  44(42), s 18403- 18410 . doi: 10.1039/c5dt03302k
  • Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay; Mader, Elizabeth A.; Mercado, Brandon Q. & Repisky, Michal (2015). Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides. Inorganic Chemistry.  ISSN 0020-1669.  54(23), s 11411- 11422 . doi: 10.1021/acs.inorgchem.5b02073
  • Balcells, David & Nova, Ainara (2014). Nickel(I) Monomers and Dimers with Cyclopentadienyl and Indenyl Ligands. Chemistry - A European Journal.  ISSN 0947-6539.  20, s 5327 . doi: 10.1002/chem.201305021
  • Campos, Jesús; Sharninghausen, Liam S.; Crabtree, Robert H. & Balcells, David (2014). A Carbene-Rich but Carbonyl-Poor [Ir6(IMe)8(CO)2H14]2+ Polyhydride Cluster as a Deactivation Product from Catalytic Glycerol Dehydrogenation. Angewandte Chemie International Edition.  ISSN 1433-7851.  53(47), s 12808- 12811 . doi: 10.1002/anie.201407997
  • Chen, Jeffrey; Campos, Jesus; Mercado, Brandon Q; Crabtree, Robert H. & Balcells, David (2014). Distortional effects of noncovalent interactions in the crystal lattice of a Cp∗Ir(III) acylhydroxamic acid complex: A joint experimental-computational study. Organometallics.  ISSN 0276-7333.  33(17), s 4417- 4424 . doi: 10.1021/om500625c
  • Hruszkewycz, Damian; Balcells, David; Guard, Louise M.; Hazari, Nilay & Tilset, Mats (2014). Insight into the efficiency of cinnamyl-supported precatalysts for the suzuki-miyaura reaction: Observation of Pd(I) dimers with bridging allyl ligands during catalysis. Journal of the American Chemical Society.  ISSN 0002-7863.  136(20), s 7300- 7316 . doi: 10.1021/ja412565c
  • Manas, Michael G.; Sharninghausen, Liam S.; Balcells, David & Crabtree, Robert H. (2014). Experimental and computational studies of borohydride catalyzed hydrosilylation of a variety of C=O and C=N functionalities including esters, amides and heteroarenes. New Journal of Chemistry.  ISSN 1144-0546.  38(4), s 1694- 1700 . doi: 10.1039/c3nj01485a
  • Møllendal, Harald; Balcells, David; Eisenstein, Odile; Syversen, Linda & Suissa, Michal Rachel (2014). Conformational Complexity of Morphine and Morphinum in the Gas Phase and in Water. A DFT and MP2 Study . RSC Advances.  ISSN 2046-2069.  4(47), s 24729- 24735 . doi: 10.1039/c4ra02992e
  • Nova, Ainara & Balcells, David (2014). Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-binding. Chemical Communications.  ISSN 1359-7345.  50(5), s 614- 616 . doi: 10.1039/c3cc47686c
  • Balcells, David (2013). Introducing Copper as Catalyst for Oxidative Alkane Dehydrogenation. Journal of the American Chemical Society.  ISSN 0002-7863.  135, s 3887
  • Balcells, David (2012). Cp* Iridium Catalysts for Selective C-H Oxidation via Direct Oxygen Insertion. A Joint Experimental/Computational Study. ACS Catalysis.  ISSN 2155-5435.
  • Balcells, David (2011). Basic Ancillary Ligands Promote O-O Bond Formation in Iridium-Catalyzed Water Oxidation. A DFT Study. Dalton Transactions.  ISSN 1477-9226.
  • Balcells, David (2010). An experimental-theoretical study of the factors that affect the switch between ruthenium-catalyzed dehydrogenative amide formation versus amine alkylation. Organometallics.  ISSN 0276-7333.
  • Balcells, David (2010). C-H bond activation in transition metal species from a computational perspective. Chemical Reviews.  ISSN 0009-2665.
  • Balcells, David (2010). Half-sandwich iridium complexes for homogeneous water-oxidation catalysis. Journal of the American Chemical Society.  ISSN 0002-7863.
  • Balcells, David (2010). Manganese catalysts for C-H activation: An experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways. Journal of the American Chemical Society.  ISSN 0002-7863.
  • Balcells, David (2009). C-H Oxidation by hydroxo manganese(V) porphyrins: a DFT study. Chemical Communications.  ISSN 1359-7345.
  • Balcells, David (2009). Highly active and robust Cp* iridium complexes for catalytic water oxidation. Journal of the American Chemical Society.  ISSN 0002-7863.
  • Balcells, David (2009). Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective. Dalton Transactions.  ISSN 1477-9226.
  • Balcells, David (2008). A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study. Inorganic Chemistry.  ISSN 0020-1669.
  • Balcells, David (2008). Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study. Organometallics.  ISSN 0276-7333.
  • Balcells, David (2008). The rebound mechanism in catalytic C-H oxidation by MnO(tpp)(Cl) from DFT studies: electronic nature of the active species. Chemical Communications.  ISSN 1359-7345.
  • Balcells, David (2007). Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines. Green Chemistry.  ISSN 1463-9262.
  • Balcells, David (2007). Computational approaches to asymmetric synthesis. New Journal of Chemistry.  ISSN 1144-0546.
  • Balcells, David (2007). How does the achiral base decide the stereochemical outcome in the dynamic kinetic resolution of sulfinyl chlorides? A Computational Study. Advanced Synthesis and Catalysis.  ISSN 1615-4150.
  • Balcells, David (2006). Mechanism of the base-assisted displacement of chloride by alcohol in sulfinyl derivatives. Journal of Organic Chemistry.  ISSN 0022-3263.
  • Balcells, David (2005). Computational Rationalization of the Dependence of the Enantioselectivity on the Nature of the Catalyst in the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide. Journal of the American Chemical Society.  ISSN 0002-7863.
  • Balcells, David (2004). Base-Catalyzed Inversion of Chiral Sulfur Centers. A Computational Study. Organic Letters.  ISSN 1523-7060.
  • Balcells, David (2004). Cyclization by a Double Intramolecular Heck Reaction. A DFT Study. Organometallics.  ISSN 0276-7333.
  • Balcells, David (2004). Self-Consistency versus 'Best-Fit' Approaches in Understanding the Structure of Metal Nitrosyl Complexes. Organometallics.  ISSN 0276-7333.
  • Balcells, David (2003). A density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide. Journal of Organic Chemistry.  ISSN 0022-3263.
  • Balcells, David (2003). An oscillating C22- unit inside a copper rectangle. Chemical Communications.  ISSN 1359-7345.
  • Balcells, David (2003). Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes. Faraday discussions (Online).  ISSN 1364-5498.

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  • Balcells, David (2013). Theoretical Studies on the Reaction Mechanism of Metal-Assisted C-H Activation (Chapter 9.26, p. 695). Elsevier.  ISBN 9780080965291.  1034 s.
  • Balcells, David (2008). Theoretical studies of asymmetric reactions with sulfur reagents (Chapter 13, p. 399). Wiley-VCH Verlagsgesellschaft.  ISBN 9783527318544.  432 s.

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  • Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte & Amedjkouh, Mohamed (2017). A New Phosphonamide-framework as Catalyst in Diels-Alder Reactions.
  • Artus Suarez, Lluis; Nova, Ainara & Balcells, David (2017). Earth-abundant metal catalyst for amide hydrogenation to methanol..
  • Thoresen, Eirik Mydske; Amedjkouh, Mohamed; Tilset, Mats; Lillerud, Karl Petter; Øien-Ødegaard, Sigurd & Balcells, David (2016). Novel Ruthenium Functionalized Linkers for Photosensitization of Metal-Organic Frameworks.
  • Balcells, David (2016). Challenging TD-DFT in Catalyst Design Aimed at Water Oxidation and Carbon Dioxide Reduction.
  • Balcells, David (2016). Off-Cycle Chemistry Optimization in Catalyst Design.
  • Wåhlander, Jakob Karl Kristoffer; Balcells, David; Gundersen, Lise-Lotte & Amedjkouh, Mohamed (2015). Computational Study of Phosphonamides for use in Diels-Alder Reactions.
  • Balcells, David (2015). A joint experimental-theoretical approach to the optimization of the Suzuki-Miyaura reaction.
  • Burschowsky, Daniel; Krengel, Ute; Uggerud, Einar & Balcells, David (2015). Quantum chemical modeling of chorismate mutase catalysis.
  • Wåhlander, Jakob Karl Kristoffer; Amedjkouh, Mohamed; Balcells, David & Gundersen, Lise-Lotte (2014). Synthesis of Asmarine Fragments and Development of Lewis Acid Diels-Alder Catalysts.
  • Balcells, David (2014). Computational homogeneous catalysis: Structure, reactivity and new concepts.
  • Balcells, David (2014). DFT Adventures on Structure, Reactivity, Development and New Concepts.
  • Balcells, David (2014). DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation.
  • Balcells, David (2014). DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation.
  • Balcells, David (2014). DFT Studies on the Dark Side of Catalysis: Active Species Generation and Catalyst Degradation.
  • Balcells, David (2014). DFT Studies on the Suzuki-Miyaura Reaction. Taking a Walk on the Dark Side of Catalysis.
  • Balcells, David (2014). DFT for Modeling, Development and New Concepts.
  • Møllendal, Harald; Balcells, David; Eisenstein, Odile & Suissa, Michal Rachel (2014). Conformational analysis and theoretical calculations of morphine and morphinum, in the gas phase and in water: A DFT and MP2 study.
  • Balcells, David (2013). C-H Bond Strengthening and Deactivation in TM Complexes Revealed by First Principle Calculations.
  • Balcells, David (2013). C-H Deactivation in Transition Metal Complexes from First-Principles Calculations.
  • Balcells, David (2013). Discovering new Chemistry Rules with DFT: C-H Deactivation in Transition Metal Complexes.
  • Balcells, David (2013). Does the Metal Protect the Ancillary Ligands? C-H Strengthening and Deactivation in Amine and Phosphine Complexes.
  • Balcells, David (2013). Mechanistic Insight into Copper-Catalyzed sp2 and sp3 C-H Oxidation from a DFT Perspective.
  • Balcells, David (2013). Mimicking Copper Oxidases for Catalytic C-H Oxidation. A Mixed Experimental/Theoretical Approach.
  • Balcells, David (2013). Theoretical Insight into Metal-Catalyzed Water Oxidation.
  • Balcells, David (2013). Using DFT Calculations to Understand, Discover and Advance Chemistry in Homogeneous Catalysis.
  • Balcells, David (2013). Using DFT to Rationalize and Uncover Metal-Catalyzed C-H Oxidation Chemistry.
  • Langseth, Eirin; Scheuermann, Margaret L.; Balcells, David; Kaminsky, Werner; Goldberg, Karen I.; Eisenstein, Odile; Heyn, Richard H & Tilset, Mats (2013). Generation and Structural Characterization of a Gold(III) Alkene Complex. Angewandte Chemie International Edition.  ISSN 1433-7851.  52, s 1660

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Published June 25, 2012 8:49 AM - Last modified June 16, 2016 10:20 AM