Search Results - "Algarra, Andrés G"
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Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation
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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Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N‑Heterocyclic Carbenes
Published in Journal of the American Chemical Society (18-09-2013)“…The two-coordinate cationic Ni(I) bis-N-heterocyclic carbene complex [Ni(6-Mes)2]Br (1) [6-Mes…”
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3
The Mechanism of the Intramolecular Hydrocarbyl Metathesis within a Planar Triruthenium Cluster: Combining Core Flexibility with Hydride Mobility
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
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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5
Spin-Crossing in the (Z)‑Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
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
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
Published in Science (American Association for the Advancement of Science) (28-09-2012)“…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
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
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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10
Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4 Cluster Hydride
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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11
Kinetic Analysis and Mechanism of the Hydrolytic Degradation of Squaramides and Squaramic Acids
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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12
Three-Coordinate Nickel(I) Complexes Stabilised by Six-, Seven- and Eight-Membered Ring N-Heterocyclic Carbenes: Synthesis, EPR/DFT Studies and Catalytic Activity
Published in Chemistry : a European journal (04-02-2013)“…Comproportionation of [Ni(cod)2] (cod=cyclooctadiene) and [Ni(PPh3)2X2] (X=Br, Cl) in the presence of six‐, seven‐ and eight‐membered ring N‐aryl‐substituted…”
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13
Activation of Dichloromethane by a Bis-NHC CpRu Complex: Formation of a Pentamethyl(chloromethyl)cyclopentadiene Ligand
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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14
Combined Experimental and Computational Investigations of Rhodium-Catalysed CH Functionalisation of Pyrazoles with Alkenes
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
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
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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17
Coordination Chemistry of Cu2+ Complexes of Small N‑Alkylated Tetra-azacyclophanes with SOD Activity
Published in Inorganic chemistry (04-09-2018)“…A new tetraaza-pyridinophane macrocycle (L1) N-alkylated with two isopropyl and one methyl groups symmetrically disposed has been prepared and its behavior…”
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18
Natural Bond Orbital Analysis of the Electronic Structure of [L n M(CH3)] and [L n M(CF3)] Complexes
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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19
Kinetics Aspects of the Reversible Assembly of Copper in Heterometallic Mo3CuS4 Clusters with 4,4′-Di-tert-butyl-2,2′-bipyridine
Published in Inorganic chemistry (03-10-2016)“…Treatment of the triangular [Mo3S4Cl3(dbbpy)3]Cl cluster ([1]Cl) with CuCl produces a novel tetrametallic cuboidal cluster [Mo3(CuCl)S4Cl3(dbbpy)3][CuCl2]…”
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20
Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic‐Protonic Interplay
Published in European journal of inorganic chemistry (15-11-2021)“…The novel [W3S4H3(edpp)3]+ (edpp=(2‐aminoethyl)diphenylphosphine) (1+) cluster hydride with an acidic −NH2 functionality has been synthetized and studied. Its…”
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