Search Results - "Nieto Faza, Olalla"

Normal-to-Abnormal NHC Rearrangement of AlIII, GaIII, and InIII Trialkyl Complexes: Scope, Mechanism, Reactivity Studies, and H2 Activation by Schnee, Gilles, Nieto Faza, Olalla, Specklin, David, Jacques, Béatrice, Karmazin, Lydia, Welter, Richard, Silva López, Carlos, Dagorne, Samuel

“…The present contribution reports experimental and theoretical mechanistic investigations on a normal‐to‐abnormal (C2‐to‐C4‐bonded) NHC rearrangement processes…”
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Gold-Catalyzed Homogeneous (Cyclo)Isomerization Reactions by Marín-Luna, Marta, Nieto Faza, Olalla, Silva López, Carlos

“…Gold is currently one of the most used metals in organometallic catalysis. The ability of gold to activate unsaturated groups in different modes, together with…”
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On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error by Vidal Vidal, Ángel, de Vicente Poutás, Luis Carlos, Nieto Faza, Olalla, López, Carlos Silva

“…The magnitude of intramolecular basis set superposition error (BSSE) is revealed via computing systematic trends in molecular properties. This type of error is…”
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Performance of density functional theory on homogeneous gold catalysis by Faza, Olalla Nieto, Rodríguez, Roi Álvarez, López, Carlos Silva

“…The performance of 32 density functionals to describe the homogeneous gold catalysis of propargyl esters has been tested. These catalytic reactions are very…”
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Computational Study of Gold-Catalyzed Homo- and Cross-Coupling Reactions by Faza, Olalla Nieto, López, Carlos Silva

“…The role of gold as the organizing metal in homo- and cross-coupling reactions is explored in this paper combining DFT calculations with QTAIM, NBO, and the…”
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Brønsted Acid-Catalyzed Cascade Reactions Involving 1,2-Indole Migration by Álvarez, Estela, Nieto Faza, Olalla, Silva López, Carlos, Fernández-Rodríguez, Manuel A., Sanz, Roberto

“…A cascade reaction of indoles with propargylic diols involving an unprecedented metal‐free 1,2‐indole migration onto an alkyne was carried out. DFT…”
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Mechanism of the Gold(I)-Catalyzed Rautenstrauch Rearrangement:  A Center-to-Helix-to-Center Chirality Transfer by Faza, Olalla Nieto, López, Carlos Silva, Álvarez, Rosana, de Lera, Angel R

“…The mechanism of the stereospecific gold(I)-catalyzed Rautenstrauch rearrangement of (E)-1-ethynyl-2-methyl-but-2-en-yl acetate to…”
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On the Memory of Chirality in Gold(I)-Catalyzed Intramolecular Carboalkoxylation of Alkynes by Faza, Olalla Nieto, López, Carlos Silva, de Lera, Angel R

“…A computational study of the mechanism of the intramolecular carboalkoxylation of alkynes reported by Toste et al. allows the characterization of the chirality…”
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Theoretical and experimental exploration of the photochemistry of resveratrol: beyond the simple double bond isomerization by Rodríguez, Roi Álvarez, Lahoz, Inmaculada R, Faza, Olalla Nieto, Cid, María Magdalena, Lopez, Carlos Silva

“…The photochemical isomerization of resveratrol has been the subject of recent studies in which contradictory results were reported. The photoproduct mixture of…”
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Synthesis of Diverse Indole-Containing Scaffolds by Gold(I)-Catalyzed Tandem Reactions of 3-Propargylindoles Initiated by 1,2-Indole Migrations: Scope and Computational Studies by Sanz, Roberto, Miguel, Delia, Gohain, Mukut, García-García, Patricia, Fernández-Rodríguez, Manuel A., González-Pérez, Adán, Nieto-Faza, Olalla, de Lera, Ángel R., Rodríguez, Félix

“…Similar to propargylic carboxylates and sulphides, 3‐propargylindoles undergo 1,2‐indole migrations under cationic gold(I) catalysis. The intermediate…”
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Copper-Catalyzed Skeletal Rearrangement of O-Propargyl Oximes: A Mechanistic Manifold by González Comesaña, Marta, Nieto Faza, Olalla, Cid, María Magdalena, Silva López, Carlos

“…The Cu‐mediated skeletal rearrangement of O‐propargyl oximes features a mechanistic manifold that yields different compounds. Strategic modification of the…”
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Mechanism of the Molybdenum-Mediated Cadogan Reaction by Castiñeira Reis, Marta, Marín-Luna, Marta, Silva López, Carlos, Faza, Olalla Nieto

“…Oxygen atom transfer reactions are receiving increasing attention because they bring about paramount transformations in the current biomass processing…”
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Regio-, Peri-, and Torquoselectivity in Hydroxy Heptatrienyl Cation Electrocyclizations: The Iso/Homo-Nazarov Reaction by Faza, Olalla Nieto, López, Carlos Silva, Álvarez, Rosana, de Lera, Ángel R.

“…Competition: The electrocyclizations of 1‐ and 3‐hydroxyheptatrienyl cations (see scheme) have been computationally studied at the B3LYP/6‐311G(d) level. The…”
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Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides by Vidal-Vidal, Ángel, Cabaleiro-Lago, Enrique M, Silva López, Carlos, Faza, Olalla Nieto

“…The viability of using [n]-cycloparaphenylenes (CPPs) of different sizes to encapsulate diquat (DQ) pesticide molecules has been tested analyzing the origin of…”
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Enantioselective CO2 Fixation Via a Heck‐Coupling/Carboxylation Cascade Catalyzed by Nickel by Cerveri, Alessandro, Giovanelli, Riccardo, Sella, Davide, Pedrazzani, Riccardo, Monari, Magda, Nieto Faza, Olalla, López, Carlos Silva, Bandini, Marco

“…A novel asymmetric nickel‐based procedure has been developed in which CO2 fixation is achieved as a second step of a truncated Heck coupling. For this, a new…”
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Phosphine-Catalyzed Stereoselective Dearomatization of 3‑NO2‑Indoles with Allenoates by Cerveri, Alessandro, Faza, Olalla Nieto, López, Carlos Silva, Grilli, Stefano, Monari, Magda, Bandini, Marco

“…The stereoselective phosphine-catalyzed ((pMeOC6H4)3P, 10–20 mol %) dearomatization of 3-NO2-indoles with allenoates is described. A range of densely…”
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Deciphering Nitroaromatics Reduction: Theoretical Insights into Dioxomolybdenum Catalysis with Biomass‐Derived Pinacol by Kiriakidi, Sofia, Silva López, Carlos, Sanz, Roberto, Faza, Olalla Nieto

“…Density Functional Theory is used to unravel the mechanism of the nitrobenzene to aniline reduction, catalyzed by dioxomolybdenum (VI) dichloride. The use of…”
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Gold-Catalyzed Synthesis of 1‑(Indol-3-yl)carbazoles: Selective 1,2-Alkyl vs 1,2-Vinyl Migration by Suárez, Anisley, Suárez-Pantiga, Samuel, Nieto-Faza, Olalla, Sanz, Roberto

“…Gold­(III)-catalyzed cycloisomerization of α-bis­(indol-3-yl)­methyl alkynols selectively affords 1-(indol-3-yl)­carbazoles, in a transformation that takes…”
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Allenyl Azide Cycloaddition Chemistry: Exploration of the Scope and Mechanism of Cyclopentennelated Dihydropyrrole Synthesis through Azatrimethylenemethane Intermediates by Feldman, Ken S, Iyer, Malliga R, López, Carlos Silva, Faza, Olalla Nieto

“…Detailed studies of the thermal conversion of 1-azidohepta-3,4,6-trienes into cyclopentennelated dihydropyrroles are presented. High levels of…”
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Gold‐Photoredox‐Cocatalyzed Tandem Oxycyclization/Coupling Sequence of Allenols and Diazonium Salts with Visible Light Mediation by Alcaide, Benito, Almendros, Pedro, Aparicio, Borja, Lázaro‐Milla, Carlos, Luna, Amparo, Faza, Olalla Nieto

“…The room temperature radical cycloetherification/arylation cascade of allenols and diazonium salts has been accomplished via a combination of gold and…”
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