David Balcells

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Phone +47-22857255
Room V228
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Visiting address Sem Sælandsvei 26 Kjemibygningen 0371 OSLO
Postal address Postboks 1033 Blindern 0315 OSLO

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Tags: Chemistry

Publications

  • 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
  • Melvin, Patrick R.; Nova, Ainara; Balcells, David; Hazari, Nilay & Tilset, Mats (2017). DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst. Organometallics.  ISSN 0276-7333.  36(18), s 3664- 3675 . doi: 10.1021/acs.organomet.7b00642
  • 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 Show summary
  • 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 Show summary
  • 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 13, 2012 11:32 AM - Last modified Oct. 14, 2016 12:58 PM