Search Results - "Algarra, Andrés G"

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    Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation by Lundberg, Helena, Tinnis, Fredrik, Zhang, Jiji, Algarra, Andrés G, Himo, Fahmi, Adolfsson, Hans

    Published in Journal of the American Chemical Society (15-02-2017)
    “…The mechanism of the zirconium-catalyzed condensation of carboxylic acids and amines for direct formation of amides was studied using kinetics, NMR…”
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    The Mechanism of the Intramolecular Hydrocarbyl Metathesis within a Planar Triruthenium Cluster: Combining Core Flexibility with Hydride Mobility by Castillo, Carmen E., Algarra, Andrés G.

    Published in Chemistry : a European journal (02-11-2020)
    “…The transition metal catalysed formation and cleavage of C−C bonds is of utmost importance in synthetic chemistry. While most of the existing homogeneous…”
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    Mixed Explicit–Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules by Daver, Henrik, Algarra, Andrés G, Rebek, Julius, Harvey, Jeremy N, Himo, Fahmi

    Published in Journal of the American Chemical Society (03-10-2018)
    “…The host–guest binding properties of a water-soluble resorcinarene-based cavitand are examined using density functional theory methodology. Experimentally, the…”
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    Spin-Crossing in the (Z)‑Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration by Gutiérrez-Blanco, María, Algarra, Andrés G., Guillamón, Eva, Fernández-Trujillo, M. Jesús, Oliva, Mónica, Basallote, Manuel G., Llusar, Rosa, Safont, Vicent S.

    Published in Inorganic chemistry (15-01-2024)
    “…Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft…”
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    Combined Experimental and Computational Investigations of Rhodium- and Ruthenium-Catalyzed C–H Functionalization of Pyrazoles with Alkynes by Algarra, Andrés G, Cross, Warren B, Davies, David L, Khamker, Qudsia, Macgregor, Stuart A, McMullin, Claire L, Singh, Kuldip

    Published in Journal of organic chemistry (07-03-2014)
    “…Detailed experimental and computational studies are reported on the mechanism of the coupling of alkynes with 3-arylpyrazoles at [Rh(MeCN)3Cp*][PF6]2 and…”
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    Synthesis and Characterization of a Rhodium(I) σ-Alkane Complex in the Solid State by Pike, Sebastian D., Thompson, Amber L., Algarra, Andrés G., Apperley, David C., Macgregor, Stuart A., Weller, Andrew S.

    “…Transition metal-alkane complexes—termed σ-complexes because the alkane donates electron density to the metal from a σ-symmetry carbon-hydrogen (C-H)…”
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    Computational Insights on the Mechanism of H2 Activation at Ir2S2(PPh3)4: A Combination of Multiple Reaction Pathways Involving Facile H Migration Processes by Algarra, Andrés G

    Published in Inorganic chemistry (03-01-2017)
    “…The complex Ir2S2(PPh3)4 (1) is known to react with 1 and 2 equivalents of H2 leading to [Ir­(H)­(PPh3)2]2(μ-S)2 (2) and Ir2(μ-S)­(μ-SH)­(μ-H)­H2(PPh3)4 (4),…”
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    Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries by Algarra, Andrés G.

    Published in Journal of computational chemistry (15-08-2017)
    “…An unusual pericyclic process that involves the intermolecular transfer of thiozone (S3) is computationally described. The process can be considered as a…”
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    Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4 Cluster Hydride by Guillamón, Eva, Sorribes, Iván, Safont, Vicent S., Algarra, Andrés G., Fernández-Trujillo, M. Jesús, Pedrajas, Elena, Llusar, Rosa, Basallote, Manuel G.

    Published in Inorganic chemistry (24-10-2022)
    “…Formic acid (FA) dehydrogenation is an attractive process in the implementation of a hydrogen economy. To make this process greener and less costly, the…”
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    Kinetic Analysis and Mechanism of the Hydrolytic Degradation of Squaramides and Squaramic Acids by Ximenis, Marta, Bustelo, Emilio, Algarra, Andrés G, Vega, Manel, Rotger, Carmen, Basallote, Manuel G, Costa, Antonio

    Published in Journal of organic chemistry (17-02-2017)
    “…The hydrolytic degradation of squaramides and squaramic acids, the product of partial hydrolysis of squaramides, has been evaluated by UV spectroscopy at 37 °C…”
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    Activation of Dichloromethane by a Bis-NHC CpRu Complex: Formation of a Pentamethyl(chloromethyl)cyclopentadiene Ligand by Algarra, Andrés G, Galindo, Juan Carlos G, Puerta, M. Carmen, Valerga, Pedro, Jiménez-Tenorio, Manuel

    Published in Organometallics (09-08-2021)
    “…The dinitrogen complex [{Cp*Ru­( L )}2(μ-N2)]­[BPh4]2 ( L = bis­(3-methylimidazol-2-ylidene) reacts with dichloromethane at room temperature, furnishing the…”
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    Combined Experimental and Computational Investigations of Rhodium-Catalysed CH Functionalisation of Pyrazoles with Alkenes by Algarra, Andrés G., Davies, David L., Khamker, Qudsia, Macgregor, Stuart A., McMullin, Claire L., Singh, Kuldip, Villa-Marcos, Barbara

    Published in Chemistry : a European journal (09-02-2015)
    “…Detailed experimental and computational studies have been carried out on the oxidative coupling of the alkenes C2H3Y (Y=CO2Me (a), Ph (b), C(O)Me (c)) with…”
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    Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation by Algarra, Andrés G, Guillamón, Eva, Andrés, Juan, Fernández-Trujillo, M. Jesús, Pedrajas, Elena, Pino-Chamorro, Jose Ángel, Llusar, Rosa, Basallote, Manuel G

    Published in ACS catalysis (03-08-2018)
    “…We report a trinuclear Mo3S4 diamino cluster that promotes the semihydrogenation of alkynes. Based on experimental and computational results, we propose an…”
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    Computational Insights into the Isomerism of Hexacoordinate Metal-Sarcophagine Complexes: The Relationship between Structure and Stability by Algarra, Andrés G.

    Published in European journal of inorganic chemistry (01-01-2015)
    “…The hexacoordinate complexes that the macrobicyclic ligands {(NH3)2sar}2+ and {(NMe3)2sar}2+ (sar = 3,6,10,13,16,19‐hexaazabicyclo[6.6.6]icosane) form with…”
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    Natural Bond Orbital Analysis of the Electronic Structure of [L n M(CH3)] and [L n M(CF3)] Complexes by Algarra, Andrés G, Grushin, Vladimir V, Macgregor, Stuart A

    Published in Organometallics (27-02-2012)
    “…An analysis of the geometries and electronic structures of a series of [L n M­(CX3)] species (where X = H, F) is presented, on the basis of density functional…”
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