Works by Lledós, Agustí

Results: 103

Cover Feature: Dynamic PdII/CuI Multimetallic Assemblies as Molecular Models to Study Metal–Metal Cooperation in Sonogashira Coupling (Chem. Eur. J. 53/2020).

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 53, p. 12082, doi. 10.1002/chem.202003331

By:

Rivada‐Wheelaghan, Orestes;
Comas‐Vives, Aleix;
Fayzullin, Robert R.;
Lledós, Agustí;
Khusnutdinova, Julia R.

Publication type:

Article

Dynamic PdII/CuI Multimetallic Assemblies as Molecular Models to Study Metal–Metal Cooperation in Sonogashira Coupling.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 53, p. 12168, doi. 10.1002/chem.202002013

By:

Rivada‐Wheelaghan, Orestes;
Comas‐Vives, Aleix;
Fayzullin, Robert R.;
Lledós, Agustí;
Khusnutdinova, Julia R.

Publication type:

Article

NH-Heterocyclic Aryliodonium Salts and their Selective Conversion into N1-Aryl-5-iodoimidazoles.

Published in:

Angewandte Chemie, 2016, v. 128, n. 25, p. 7268, doi. 10.1002/ange.201602569

By:

Wu, Yichen;
Izquierdo, Susana;
Vidossich, Pietro;
Lledós, Agustí;
Shafir, Alexandr

Publication type:

Article

Orbital-Like Motion of Hydride Ligands around Low-Coordinate Metal Centers.

Published in:

Angewandte Chemie, 2014, v. 126, n. 51, p. 14382, doi. 10.1002/ange.201407572

By:

Ortuño, Manuel A.;
Vidossich, Pietro;
Conejero, Salvador;
Lledós, Agustí

Publication type:

Article

Tuning N-Heterocyclic Carbenes in T-Shaped PtII Complexes for Intermolecular CH Bond Activation of Arenes.

Published in:

Angewandte Chemie, 2012, v. 124, n. 16, p. 4002, doi. 10.1002/ange.201200070

By:

Rivada-Wheelaghan, Orestes;
Ortuño, Manuel A.;
Díez, Josefina;
Lledós, Agustí;
Conejero, Salvador

Publication type:

Article

Hydroamination of Alkynes with Ammonia: Unforeseen Role of the Gold(I) Catalyst.

Published in:

Angewandte Chemie, 2011, v. 123, n. 47, p. 11343, doi. 10.1002/ange.201105309

By:

Kovács, Gábor;
Lledós, Agustí;
Ujaque, Gregori

Publication type:

Article

Acid-Base Interaction between Transition-Metal Hydrides: Dihydrogen Bonding and Dihydrogen Evolution.

Published in:

Angewandte Chemie, 2011, v. 123, n. 6, p. 1403, doi. 10.1002/ange.201005274

By:

Levina, Vladislava A.;
Rossin, Andrea;
Belkova, Natalia V.;
Chierotti, Michele R.;
Epstein, Lina M.;
Filippov, Oleg A.;
Gobetto, Roberto;
Gonsalvi, Luca;
Lledós, Agustí;
Shubina, Elena S.;
Zanobini, Fabrizio;
Peruzzini, Maurizio

Publication type:

Article

A Measureable Equilibrium between Iridium Hydride Alkylidene and Iridium Hydride Alkene IsomersFinancial support from the DGESIC (Projects BQU2001-1995, COST support, and BQU2002-04110-C02-02), and from the Junta de Andalucía, and EU COST Action WG-D17–003 are gratefully acknowledged. L.L.S. thanks the Spanish Ministry of Education for a grant. G.U. thanks the Spanish MCyT for funding through the “Ramón y Cajal” program. We thank a reviewer for bringing reference 5 to our attention.

Published in:

Angewandte Chemie International Edition, 2004, v. 43, n. 28, p. 3708, doi. 10.1002/anie.200454040

By:

Margarita Paneque;
Manuel L. Poveda;
Laura L. Santos;
Ernesto Carmona;
Agustí Lledós;
Gregori Ujaque;
Kurt Mereiter

Publication type:

Article

A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 12, p. 1446, doi. 10.1002/jcc.20427

By:

Maréchal, Jean-Didier;
Maseras, Feliu;
Lledós, Agustí;
Mouawad, Liliane;
Perahia, David

Publication type:

Article

Theoretical modeling of the heme group with a hybrid QM/MM method.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 4, p. 282, doi. 10.1002/(SICI)1096-987X(200003)21:4<282::AID-JCC4>3.0.CO;2-L

By:

Maréchal, Jean-Didier;
Barea, Guada;
Maseras, Feliu;
Lledós, Agustí;
Mouawad, Liliane;
Pérahia, David

Publication type:

Article

Analysis of the gas-phase addition of water to formaldehyde: A semiempirical and ab initio study of bifunctional catalysis by H2O.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 9, p. 1037, doi. 10.1002/jcc.540130902

By:

Ventura, Oscar N.;
CoitiñO, Elena L.;
Lledós, Agustí;
Bertran, Juan

Publication type:

Article

Vibrational Stark effect: Theoretical determination through the semiempirical AM1 method.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 7, p. 821, doi. 10.1002/jcc.540130705

By:

Martí, Josep;
Lledós, Agustí;
Bertrán, Juan;
Duran, Miquel

Publication type:

Article

Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes.

Published in:

Journal of Computational Chemistry, 1990, v. 11, n. 2, p. 170, doi. 10.1002/jcc.540110203

By:

Solà, Miquel;
Lledós, Agustí;
Duran, Miquel;
Bertrán, Juan;
Ventura, Oscar N.

Publication type:

Article

Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2 and (HF)2 additions to ethylene.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 481, doi. 10.1002/jcc.540080428

By:

Clavero, Carmen;
Duran, Miquel;
Lledós, Agustí;
Ventura, Oscar N.;
Bertrán, Juan

Publication type:

Article

Cover Feature: Inner‐Sphere Oxygen Activation Promoting Outer‐Sphere Nucleophilic Attack on Olefins (Chem. Eur. J. 64/2019).

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 64, p. 14476, doi. 10.1002/chem.201904040

By:

Abril, Paula;
Río, M. Pilar;
López, José A.;
Lledós, Agustí;
Ciriano, Miguel A.;
Tejel, Cristina

Publication type:

Article

Inner‐Sphere Oxygen Activation Promoting Outer‐Sphere Nucleophilic Attack on Olefins.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 64, p. 14546, doi. 10.1002/chem.201903068

By:

Abril, Paula;
Río, M. Pilar;
López, José A.;
Lledós, Agustí;
Ciriano, Miguel A.;
Tejel, Cristina

Publication type:

Article

σ‐Silane Platinum(II) Complexes as Intermediates in C−Si Bond‐Coupling Processes.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 48, p. 11346, doi. 10.1002/chem.201902226

By:

Ríos, Pablo;
Fouilloux, Hugo;
Díez, Josefina;
Vidossich, Pietro;
Lledós, Agustí;
Conejero, Salvador

Publication type:

Article

Frontispiece: Selective Synthesis of Tetrasubstituted Olefins by Copper‐Mediated Acetoxythiolation of Internal Alkynes: Scope and Mechanistic Studies.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 50, p. 1, doi. 10.1002/chem.201885064

By:

Villuendas, Pedro;
Ruiz, Sara;
Vidossich, Pietro;
Lledós, Agustí;
Urriolabeitia, Esteban P.

Publication type:

Article

Selective Synthesis of Tetrasubstituted Olefins by Copper‐Mediated Acetoxythiolation of Internal Alkynes: Scope and Mechanistic Studies.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 50, p. 13124, doi. 10.1002/chem.201802546

By:

Villuendas, Pedro;
Ruiz, Sara;
Vidossich, Pietro;
Lledós, Agustí;
Urriolabeitia, Esteban P.

Publication type:

Article

Frontispiece: Rhodium Complexes Promoting C−O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 22, p. n/a, doi. 10.1002/chem.201782263

By:

Vilella ‐ Arribas, Laia;
García ‐ Melchor, Max;
Balcells, David;
Lledós, Agustí;
López, José A.;
Sancho, Sofía;
Villarroya, B. Eva;
del Río, M. Pilar;
Ciriano, Miguel A.;
Tejel, Cristina

Publication type:

Article

Rhodium Complexes Promoting C−O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 22, p. 5232, doi. 10.1002/chem.201605959

By:

Vilella ‐ Arribas, Laia;
García ‐ Melchor, Max;
Balcells, David;
Lledós, Agustí;
López, José A.;
Sancho, Sofía;
Villarroya, B. Eva;
del Río, M. Pilar;
Ciriano, Miguel A.;
Tejel, Cristina

Publication type:

Article

The Origin of Anti-Markovnikov Regioselectivity in Alkene Hydroamination Reactions Catalyzed by [Rh(DPEphos)]+.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 27, p. 9311, doi. 10.1002/chem.201504645

By:

Couce ‐ Rios, Almudena;
Lledós, Agustí;
Ujaque, Gregori

Publication type:

Article

Mechanistic Insight into the Facilitation of β-Lactam Fragmentation through Metal Assistance.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 47, p. 16781, doi. 10.1002/chem.201503595

By:

Casarrubios, Luis;
Esteruelas, Miguel A.;
Larramona, Carmen;
Lledós, Agustí;
Muntaner, Jaime G.;
Oñate, Enrique;
Ortuño, Manuel A.;
Sierra, Miguel A.

Publication type:

Article

Ruthenium-Catalyzed Oxidative Coupling of Primary Amines with Internal Alkynes through CH Bond Activation: Scope and Mechanistic Studies.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 23, p. 8626, doi. 10.1002/chem.201500338

By:

Ruiz, Sara;
Villuendas, Pedro;
Ortuño, Manuel A.;
Lledós, Agustí;
Urriolabeitia, Esteban P.

Publication type:

Article

Regioselective Ring‐Opening of Oxetanes Catalyzed by Lewis Superacid Al(C6F5)3.

Published in:

Advanced Synthesis & Catalysis, 2024, v. 366, n. 4, p. 925, doi. 10.1002/adsc.202301183

By:

Bellido, Marina;
Riego‐Mejías, Carlos;
Sciortino, Giuseppe;
Verdaguer, Xavier;
Lledós, Agustí;
Riera, Antoni

Publication type:

Article

Mild Iridium‐Catalysed Isomerization of Epoxides. Computational Insights and Application to the Synthesis of β‐Alkyl Amines.

Published in:

Advanced Synthesis & Catalysis, 2019, v. 361, n. 15, p. 3624, doi. 10.1002/adsc.201900372

By:

Cabré, Albert;
Cabezas‐Giménez, Juanjo;
Sciortino, Giuseppe;
Ujaque, Gregori;
Verdaguer, Xavier;
Lledós, Agustí;
Riera, Antoni

Publication type:

Article

Analysis of solvent effect on SN2 reactions by different theoretical models.

Published in:

Journal of Physical Organic Chemistry, 1989, v. 2, n. 8, p. 611, doi. 10.1002/poc.610020804

By:

Alemán, Carles;
Maseras, Feliu;
Lledós, Agustí;
Duran, Miquel;
Bertrán, Juan

Publication type:

Article

Mechanistic Intricacies of Gold-Catalyzed Intermolecular Cycloadditions between Allenamides and Dienes.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 45, p. 15248, doi. 10.1002/chem.201302330

By:

Montserrat, Sergi;
Faustino, Hélio;
Lledós, Agustí;
Mascareñas, Jose L.;
López, Fernando;
Ujaque, Gregori

Publication type:

Article

Speciation of [Cp*2M2O5] in Polar and Donor Solvents.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 12, p. 3969, doi. 10.1002/chem.201203075

By:

Sözen ‐ Aktaş, Pelin;
Del Rosal, Iker;
Manoury, Eric;
Demirhan, Funda;
Lledós, Agustí;
Poli, Rinaldo

Publication type:

Article

Highly Efficient Redox Isomerisation of Allylic Alcohols Catalysed by Pyrazole-Based Ruthenium(IV) Complexes in Water: Mechanisms of Bifunctional Catalysis in Water.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 25, p. 7749, doi. 10.1002/chem.201103374

By:

Bellarosa, Luca;
Díez, Josefina;
Gimeno, José;
Lledós, Agustí;
Suárez, Francisco J.;
Ujaque, Gregori;
Vicent, Cristian

Publication type:

Article

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 18, p. 5612, doi. 10.1002/chem.201102138

By:

Kovács, Gábor;
Stirling, András;
Lledós, Agustí;
Ujaque, Gregori

Publication type:

Article

A Versatile Ru Catalyst for the Asymmetric Transfer Hydrogenation of Both Aromatic and Aliphatic Sulfinylimines.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 7, p. 1969, doi. 10.1002/chem.201102426

By:

Pablo, Óscar;
Guijarro, David;
Kovács, Gábor;
Lledós, Agustí;
Ujaque, Gregori;
Yus, Miguel

Publication type:

Article

Concerted and Stepwise Mechanisms in Metal-Free and Metal-Assisted [4+3] Cycloadditions Involving Allyl Cations.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 40, p. 12147, doi. 10.1002/chem.201001714

By:

Fernández, Israel;
Cossío, Fernando P.;
de Cózar, Abel;
Lledós, Agustí;
Mascareñas, José Luis

Publication type:

Article

Palladium Round Trip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: An Experimental and DFT Study of the Transmetalation Step.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 29, p. 8596, doi. 10.1002/chem.201001332

By:

Fuentes, Beatriz;
García-Melchor, Max;
Lledós, Agustí;
Maseras, Feliu;
Casares, Juan A.;
Ujaque, Gregori;
Espinet, Pablo

Publication type:

Article

The Wacker Process: Inner- or Outer-Sphere Nucleophilic Addition? New Insights from Ab Initio Molecular Dynamics.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 29, p. 8738, doi. 10.1002/chem.200903522

By:

Comas-Vives, Aleix;
Stirling, András;
Lledós, Agustí;
Ujaque, Gregori

Publication type:

Article

A Computational Study of the Olefin Epoxidation Mechanism Catalyzed by Cyclopentadienyloxidomolybdenum(VI) Complexes.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 7, p. 2147, doi. 10.1002/chem.200902873

By:

Comas-Vives, Aleix;
Lledós, Agustí;
Poli, Rinaldo

Publication type:

Article

Solvent-Dependent Dihydrogen/Dihydride Stability for [Mo(CO)(Cp*)H2(PMe3)2]+[BF4]− Determined by Multiple Solvent⋅⋅⋅Anion⋅⋅⋅Cation Non-Covalent Interactions

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 1, p. 189, doi. 10.1002/chem.200901613

By:

Dub, Pavel A.;
Belkova, Natalia V.;
Filippov, Oleg A.;
Daran, Jean-Claude;
Epstein, Lina M.;
Lledós, Agustí;
Shubina, Elena S.;
Poli, Rinaldo

Publication type:

Article

Synthetic, Mechanistic, and Theoretical Studies on the Generation of Iridium Hydride Alkylidene and Iridium Hydride Alkene Isomers.

Published in:

Chemistry - A European Journal, 2009, v. 15, n. 36, p. 9046, doi. 10.1002/chem.200900654

By:

Lara, Patricia;
Paneque, Margarita;
Poveda, Manuel L.;
Santos, Laura L.;
Valpuesta, José E. V.;
Salazar, Verónica;
Carmona, Ernesto;
Moncho, Salvador;
Ujaque, Gregori;
Lledós, Agustí;
Maya, Celia;
Mereiter, Kurt

Publication type:

Article

Experimental and Computational Studies on the Iridium Activation of Aliphatic and Aromatic CH Bonds of Alkyl Aryl Ethers and Related Molecules.

Published in:

Chemistry - A European Journal, 2009, v. 15, n. 36, p. 9034, doi. 10.1002/chem.200900646

By:

Lara, Patricia;
Paneque, Margarita;
Poveda, Manuel L.;
Santos, Laura L.;
Valpuesta, José E. V.;
Carmona, Ernesto;
Moncho, Salvador;
Ujaque, Gregori;
Lledós, Agustí;
Álvarez, Eleuterio;
Mereiter, Kurt

Publication type:

Article

Front Cover: Ligand Effects in Carbon−Boron Coupling Processes Mediated by σ‐BH Platinum Complexes (Eur. J. Inorg. Chem. 35/2021).

Published in:

European Journal of Inorganic Chemistry, 2021, v. 2021, n. 35, p. 3517, doi. 10.1002/ejic.202100695

By:

Ríos, Pablo;
Fernández‐de‐Córdova, Francisco José;
Borge, Javier;
Curado, Natalia;
Lledós, Agustí;
Conejero, Salvador

Publication type:

Article

Ligand Effects in Carbon−Boron Coupling Processes Mediated by σ‐BH Platinum Complexes.

Published in:

European Journal of Inorganic Chemistry, 2021, v. 2021, n. 35, p. 3528, doi. 10.1002/ejic.202100428

By:

Ríos, Pablo;
Fernández‐de‐Córdova, Francisco José;
Borge, Javier;
Curado, Natalia;
Lledós, Agustí;
Conejero, Salvador

Publication type:

Article

Computational Organometallic Catalysis: Where We Are, Where We Are Going.

Published in:

European Journal of Inorganic Chemistry, 2021, v. 2021, n. 26, p. 2547, doi. 10.1002/ejic.202100330

By:

Lledós, Agustí

Publication type:

Article

Cyclometallated Imides as Templates for the H‐Bond Directed Iridium‐Catalyzed Asymmetric Hydrogenation of N‐Methyl, N‐Alkyl and N‐Aryl Imines.

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 26, p. 1, doi. 10.1002/anie.202404955

By:

Wen, Yisong;
Fernández‐Sabaté, Marc;
Lledós, Agustí;
Sciortino, Giuseppe;
Eills, James;
Marco‐Rius, Irene;
Riera, Antoni;
Verdaguer, Xavier

Publication type:

Article

Dynamic Behavior in Solution of the Trans-Hydridodihydrogen Complex [OsHCl( n2-H2)(CO)(P iPr3)2]: Ab Initio and NMR Studies.

Published in:

Chemistry - A European Journal, 1996, v. 2, n. 7, p. 815, doi. 10.1002/chem.19960020714

By:

Bakhmutov, Vladimir I.;
Bertrán, Juan;
Esteruelas, Miguel A.;
Lledós, Agustí;
Maseras, Feliu;
Modrego, Javier;
Oro, Luis A.;
Sola, Eduardo

Publication type:

Article

The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 75, doi. 10.1007/s00214-009-0539-7

By:

Moncho, Salvador;
Ujaque, Gregori;
Espinet, Pablo;
Maseras, Feliu;
Lledós, Agustí

Publication type:

Article

Beyond Continuum Solvent Models in Computational Homogeneous Catalysis.

Published in:

Topics in Catalysis, 2022, v. 65, n. 1-4, p. 118, doi. 10.1007/s11244-021-01520-2

By:

Norjmaa, Gantulga;
Ujaque, Gregori;
Lledós, Agustí

Publication type:

Article

Back Cover: The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate (ChemCatChem 11/2014).

Published in:

ChemCatChem, 2014, v. 6, n. 11, p. 3264, doi. 10.1002/cctc.201490067

By:

Ortuño, Manuel A.;
Lledós, Agustí;
Maseras, Feliu;
Ujaque, Gregori

Publication type:

Article

The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate.

Published in:

ChemCatChem, 2014, v. 6, n. 11, p. 3132, doi. 10.1002/cctc.201402326

By:

Ortuño, Manuel A.;
Lledós, Agustí;
Maseras, Feliu;
Ujaque, Gregori

Publication type:

Article

Gold-Catalyzed [4C+3C] Intramolecular Cycloaddition of Allenedienes: Synthetic Potential and Mechanistic Implications.

Published in:

Chemistry - A European Journal, 2009, v. 15, n. 14, p. 3336, doi. 10.1002/chem.200900164

By:

Trillo, Beatriz;
López, Fernando;
Montserrat, Sergi;
Ujaque, Gregori;
Castedo, Luis;
Lledós, Agustí;
Mascareñas, Jose L.

Publication type:

Article

Structural Analysis of Zincocenes with Substituted Cyclopentadienyl Rings.

Published in:

Chemistry - A European Journal, 2009, v. 15, n. 4, p. 924, doi. 10.1002/chem.200801917

By:

Fernández, Rafael;
Grirrane, Abdessamad;
Resa, Irene;
Rodríguez, Amor;
Carmona, Ernesto;
Álvarez, Eleuterio;
Gutiérrez-Puebla, Enrique;
Monge, Ángeles;
López del Amo, Juan Miguel;
Limbach, Hans-Heinrich;
Lledós, Agustí;
Maseras, Feliu;
del Río, Diego

Publication type:

Article