Últimes publicacions

  1. Orestes Rivada-Wheelaghan, Manuel Ángel Ortuno, Josefina Díez, Agustí Lledós, Salvador Conejero; “Tuning N-Heterocycle Carbenes in T-Shaped Pt(II) Complexes for Intermolecular C-H bond Activation of Arenes”; Angew. Chem. Int. Ed., 51, 3936-3939 (2012)

  2. Max García-Melchor, Maria del Carmen Pacheco, Carmen Nájera, Agustí Lledós, Gregori Ujaque; “Mechanistic Exploration of the Pd-Catalyzed Copper-Free Sonogashira Reaction”; ACS Catal., 2, 135-144 (2012)

  3. Sergi Montserrat, Isaac Alonso, Fernando López, José Luis Mascarenas, Agustí Lledós, Gregori Ujaque; “Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexes”; Dalton Trans., 40, 11095-11105 (2011)

  4. Vinay K. Singht, Emilio Bustelo, Isaac de los Ríos, Ignacio Macías-Arce, Maria del Carmen Puerta, Pedro Valerga, Manuel Ángel Ortuno, Gregori Ujaque, Agustí Lledós; “Internal Alkyne Isomerization to Vinylidebe versus stable pi-Alkyne: Theoretical and Experimental Study on the Divergence of Analogous Cp*Ru and TpRu Systems”; Organometallics, 30, 4014-4031 (2011)

  5. Pietro Vidossich, Manuel Ángel Ortuno, Gregori Ujaque, Agustí Lledós; “Do Metal--water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations”; ChemPhysChem, 12, 1666-1668 (2011)

  6. Laia Vilella, Pietro Vidossich, David Balcells, Agustí Lledós; “Basic ancillary ligands promote O-O bond formation inb iridium-catalyzed water oxidation: A DFT study”; Dalton Trans., 40, 11241-11247 (2011)

  7. Max García-Melchor, Gregori Ujaque, Feliu Maseras, Agustí Lledós; “Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions.”; In Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences; Peruzzini, M.; Gonsalvi, L. Ed.; Springer: Berlin, Chapter 3, 57-84 (2011)

  8. Max García-Melchor, Beatriz Fuentes, Agustí Lledós, Juan Antonio Casares, Gregori Ujaque, Pablo Espinet; “Cationic Intermediates in the Pd-Catalyzed Negishi Coupling. Kinetic and Density Functional Theory Study of Alternative Transmetalation Pathways in the Me-Me Coupling of ZnMe2 and trans-[PdMeCl(PMePh2)2]”; JACS, 133, 13519-13526 (2011)

  9. Sergi Montserrat, Gregori Ujaque, Fernando L6oacute;pez, José Luis Mascarenas, Agustí Lledós; “Gold-Catalyzed Cycloadditions Involving Allenes: Mechanistic Insights from Theoretical Studies”; Top Curr. Chem., 302, 225-248 (2011)

Sel.lecció de publicacions destacades dels darrers anys:

  1. Victor Muñoz Robles, Elisabeth Ortega-Carrasco, Eric González Fuentes, Agustí Lledós, Jean-Didier Maréchal; “What can molecular modelling bring to the design of artificial inorganic cofactors?”; Faraday Discuss, 148, 137-159 (2011)

  2. Beatriz Fuentes, Max García-Melchor, Agustí Lledós, Feliu Maseras, Juan A. Casares, Gregori Ujaque, Pablo Espinet; “Palladium Round Trip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: An Experimental and DFT Study of the Transmetalation Step”; Chem. Eur. J., 16, 8596-8599 (2010)

  3. Ana B. Cuenca, Sergi Montserrat, Kabir M. Hossain, Gisela Mancha, Agustí Lledós, Mercedes Medio-Simónn, Gregori Ujaque, Gregorio Asensio; “Gold(I)-Catalyzed Intermolecular Oxyarylation of Alkynes: Unexpected Regiochemistry in the Alkylation of Arenes”; Org. Let., 11, 4906-4909 (2009)

  4. Isaac Alonso, Beatriz Trillo, Fernando López, Sergi Montserrat, Gregori Ujaque, Luis Castedo, Agustí Lledós, Jose L. Mascareiñas; “Gold-Catalyzed [4C+2C] Cycloadditions of Allenedienes, including an Enantioselective Version with New Phosphoramidite-Based Catalysts: Mechanistic Aspects of the Divergence between [4C+3C] and [4C+2C] Pathways”; J. Am. Chem. Soc., 131, 13020-13030 (2009)

  5. Martín Pérez-Rodríguez, Ataualpa A. C. Braga, Max Garcia-Melchor, Mónica H. Pérez-Temprano, Juan A. Casares, Gregori Ujaque, Angel R. de Lera, Rosana Álvarez, Feliu Maseras, Pablo Espinet; “Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment”; J. Am. Chem. Soc., 131, 3650-3657 (2009)

  6. Salvador Moncho, Gregori Ujaque, Agustí Lledós, Pablo Espinet; “When Are Tricoordinated PdII Species Accesible? Stability Trends and Mechanistic Consequences”; Chem. Eur. J., 14, 8986-8994 (2008)

  7. Gábor Kovács, Gregori Ujaque, Agustí Lledós; “The Reaction Mechanism of the Hydroamination of Alkenes Catalyzed by Gold(I)-Phosphine: The Role of the Counterion and the N-Nucleophile Substituents in the Proton-Transfer Step”; J. Am. Chem. Soc., 130, 853-864 (2008)

  8. Ainara Nova, Gregori Ujaque, Feliu Maseras, Agustí Lledós, Pablo Espinet; “A Critical Analysis of the Cyclic and Open Alternatives of the Transmetalation Step in the Stille Cross-Coupling Reaction”; J. Am. Chem. Soc., 128, 14571-14578 (2006)

  9. Andrea Rossin, Gábor Kovács, Gregori Ujaque, Agustí Lledós, Ferenc Joó; “The Active Role of the Water Solvent in the Regioselective C=O Hydrogenation of Unsaturated Aldehydes Catalyzed by [{RuH2(mtppms)x}] in Basic Media”; Organometallics, 25, 5010-5023 (2006)

  10. Gábor Kovács, Gregori Ujaque, Agustí Lledós, Ferenc Joó; “Theoretical Investigation of the Selective C=C Hydrogenation of Unsaturated Aldehydes Catalyzed by [{RuCl2(mtppms)2}2] in Acidic Media”; Organometallics, 25, 862-872 (2006)

  11. Aleix Comas-Vives, C. Gonzalez-Arellano, Avelino Corma, M Iglésias, F. Sánchez, Gregori Ujaque; “Single-site homogeneus and heterogenized gold(III) hydrogenation catalysts: Mechanistic implications”; J. Am. Chem. Soc., 128, 4756-4765 (2006)

  12. David Balcells, Feliu Maseras, Gregori Ujaque; “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., 127, 3624-3634 (2005)

  13. José Giner Planas, Clara Viñas, Francesc Teixidor, Aleix Comas-Vives, Gregori Ujaque, Agustí Lledós, Mark E. Light, Michael B. Hursthouse; “Self-assembly of Mercaptane Metallacarborane Complexes by an Unconventional Cooperative Effect: A C-H···S-H···H-B HydDihydrogen Bond Interaction”; J. Am. Chem. Soc., 127, 15976-15982 (2005)

  14. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós; “Determination of the Temperatura Dependence of the H-D Spin-Spin Coupling Constant and the Isotope Effect on the Proton Chemical Shift for the Compressed Dihydride Complex [Cp*Ir(P-P)H2]2+”; J. Am. Chem. Soc., 127, 5632-5640 (2005)

  15. Galí Drudis-Solé, Gregori Ujaque, Feliu Maseras, Agustí Lledós; “A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4·DHQD2PYDZ: Enantioselectivity as a function of chain length”; Chem. Eur. J., 11, 1017-1029 (2005)

  16. Ricard Gelabert, Miquel Moreno, José M. Lluch, Agustí Lledós, V. Pons, D. Michael Heinekey; “Synthesis and Properties of Compressed Dihydride Complex of Iridium: Theoretical and Spectroscopical Investigations?”; J. Am. Chem. Soc., 126, 8813-8822 (2004)

  17. Margarita Paneque, Manuel L. Poveda, Laura L. Santos, Ernesto Carmona, Agustí Lledós, Gregori Ujaque, Kurt Mereiter; “A Measurable Equilibrium Between Iridium Hydride-Alkene and Alkylidene Isomers”; Angew. Chem. Int. Ed., 43, 3708-3711 (2004)

  18. Manuel G. Basallote, Maria Besora, Joaquín Durán, M. Jesús Fernández-Trujillo, Agustí Lledós, M. Angeles Máñez, Feliu Maseras; “The Effect of "inert" Counter-anions in the Deprotonation of the Dihydrogen Complex Trans-[FeH(?2-H2)(dppe)2]+: Kinetic and Theoretical Studies”; J. Am. Chem. Soc., 126, 2320-2321 (2004)

  19. Natalia V. Belkova, Maria Besora, Lina M. Epstein, Agustí Lledós, Feliu Maseras, Elena S. Shubina; “Influence of Media and Homoconjugate Pairing on Transition Metal Hydride Protonation. An IR and DFT Study on Proton Transfer to CpRuH(CO)(PCy3)”; J. Am. Chem. Soc., 125, 7715-7725 (2003)

  20. Emilio Bustelo, Jorge J. Carbó, Agustí Lledós, Kurt Mereiter, M. Carmen Puerta, Pedro Valerga; “First X-ray Characterization and Theoretical study of pi-Alkyne, Alkynyl-Hydride and Vinylidene Isomers for the Same Transition Metal Fragment [Cp*Ru(PEt3)2]+”; J. Am. Chem. Soc., 125, 3311-3321 (2003)

  21. Gabriel Aullón, Mercè Capdevila, William Clegg, Pilar González-Duarte, Agustí lledós, Rubén Mas-Ballesté; “First Evidence of a fast S-H...S Proton Transfer in a Transition Metal Complex”; Angew. Chem. Int. Ed., 41, 2776-2778 (2002)

  22. Gabriel Aullón, Agustí Lledós, Santiago Alvarez; “Hexakis(silyl)palladium(VI) or Palladium(II) with n2-Disilane Ligands?”; Angew. Chem. Int. Ed., 41, 1956-1959 (2002)

  23. F. Maseras, A. Lledós, E. Clot, O. Eisenstein; “Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies”; Chem. Rev., 100, 601-636 (2000)

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