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Ainara Nova

Norwegian version of this page
Phone +47-22858149
Room V220
Username
Visiting address Sem Sælandsvei 26 Kjemibygningen 0371 OSLO
Postal address Postboks 1033 Blindern 0315 OSLO

Research interests

Application of computational methods to homogeneous catalysis for determining reaction mechanisms (in- and off-cycle) and catalyst design in collaboration with experimental groups. The reactions of interest involve:

  • Activation of Small Molecules
  • Au(III) complexes
  • Cross-Coupling reactions

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
  • Campos, Jesús; Nova, Ainara; Kolychev, Eugene L. & Aldridge, Simon (2017). A Combined Experimental/Computational Study of the Mechanism of a Palladium-Catalyzed Bora-Negishi Reaction. Chemistry - A European Journal.  ISSN 0947-6539.  23(51), s 12655- 12667 . doi: 10.1002/chem.201702703
  • 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
  • Peltzer, Raphael Mathias; Eisenstein, Odile; Nova, Ainara & Cascella, Michele (2017). How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran. Journal of Physical Chemistry B.  ISSN 1520-6106.  121(16), s 4226- 4237 . doi: 10.1021/acs.jpcb.7b02716
  • Vaitla, Janakiram; Guttormsen, Yngve; Mannisto, Jere K.; Nova, Ainara; Repo, Timo; Bayer, Annette & Hopmann, Kathrin Helen (2017). Enantioselective incorporation of CO2: status and potential. ACS Catalysis.  ISSN 2155-5435.  7(10), s 7231- 7244 . doi: 10.1021/acscatal.7b02306 Show summary
  • 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
  • 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
  • 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
  • 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
  • Langseth, Eirin; Nova, Ainara; Tråseth, Eline Aasen; Rise, Frode; Øien, Sigurd; Heyn, Richard H & Tilset, Mats (2014). A gold exchange: A mechanistic study of a reversible, formal ethylene insertion into a gold(III)-oxygen bond. Journal of the American Chemical Society.  ISSN 0002-7863.  136(28), s 10104- 10115 . doi: 10.1021/ja504554u 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
  • Nova, Ainara; Suh, Hee-Won; Schmeier, Timothy J.; Guard, Louise M.; Eisenstein, Odile; Hazari, Nilay & Maseras, Feliu (2014). An unusual example of hypervalent silicon: a five-coordinate silyl group bridging two palladium or nickel centers through a nonsymmetrical four-center two-electron bond. Angewandte Chemie International Edition.  ISSN 1433-7851.  53(4), s 1103- 1108 . doi: 10.1002/anie.201307618
  • Nova, Ainara; Taylor, David; Blacker, A. John; Duckett, Simon B.; Perutz, Robin N. & Eisenstein, Odile (2014). Computational studies explain the importance of two different substituents on the chelating bis(amido) ligand for transfer hydrogenation by bifunctional Cp*Rh(III) catalysts. Organometallics.  ISSN 0276-7333.  33(13), s 3433- 3442 . doi: 10.1021/om500356e
  • Nova, Ainara (2013). Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titanium tert-Butoxyimido Compound. Organometallics.  ISSN 0276-7333. . doi: 10.1021/om401008a

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  • Artus Suarez, Lluis; Nova, Ainara & Balcells, David (2017). Earth-abundant metal catalyst for amide hydrogenation to methanol..
  • Holmsen, Marte Sofie; Nova, Ainara; Ihlefeldt, Franziska Stefanie; Langseth, Eirin; Øien-Ødegaard, Sigurd & Tilset, Mats (2017). Small Molecule Activation at Au(III) Complexes.
  • Nova, Ainara (2017). AU(III) CATALYST DESIGN FOR ALKENE AND ALKYNE FUNCTIONALIZATION REACTIONS.
  • Nova, Ainara (2017). Mechanistic insight on the Au(III)-catalyzed functionalization of C-C multiple bonds.
  • Holmsen, Marte Sofie; Ihlefeldt, Franziska Stefanie; Nova, Ainara; Wencke, Yannick; Langseth, Eirin; Øien-Ødegaard, Sigurd & Tilset, Mats (2016). Au(III) complexes and their reactivity towards alkenes and alkynes.
  • Holmsen, Marte Sofie; Ihlefeldt, Franziska Stefanie; Nova, Ainara; Wencke, Yannick; Langseth, Eirin; Øien-Ødegaard, Sigurd & Tilset, Mats (2016). Au(III) complexes and their reactivity towards alkenes and alkynes.
  • Holmsen, Marte Sofie; Nova, Ainara; Wencke, Yannick; Langseth, Eirin; Øien-Ødegaard, Sigurd & Tilset, Mats (2016). NMR and organometallic chemistry – some examples from Au(III) chemistry.
  • Nova, Ainara (2015). How DFT can help in the understanding and design of Au(III) catalytic reactions.
  • Nova, Ainara (2015). Understanding the mechanism of precatalyst activation in Pd Cross-Coupling reactions.
  • Heen, Espen Allum; Tilset, Mats & Nova, Ainara (2014). Synthesis, Reactivity, and Computational Studies of Gold(III) (3,5-dimethylphenyl-2-pyridine)Au(III)R2 Complexes.
  • Langseth, Eirin; Tråseth, Eline Aa.; Nova, Ainara; Heyn, Richard H. & Tilset, Mats (2014). Reactivity of Cyclometalated Gold(III) Complexes Toward Alkenes.
  • Langseth, Eirin; Tråseth, Eline Aa.; Nova, Ainara; Heyn, Richard H & Tilset, Mats (2014). Reactivity of Cyclometalated Gold(III) Complexes Toward Alkenes.
  • Langseth, Eirin; Tråseth, Eline Aa.; Nova, Ainara; Heyn, Richard H & Tilset, Mats (2014). Reactivity of Cyclometalated Gold(III) Complexes Toward Alkenes.
  • Sundsdal, Anders Lia; Heen, Espen Allum; Tilset, Mats; Nova, Ainara & Øien, Sigurd (2014). Synthesis, Reactivity and Computational Studies of Gold(III) Arylpyridine Complexes.

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Published Nov. 22, 2013 2:53 PM - Last modified Nov. 6, 2017 12:24 PM