Maseras Research Group Community home page

Logo

Computational chemistry, in particular DFT and DFT/MM methods, are applied to the study of a variety of chemical processes of practical interest with the goal of understanding reaction mechanisms and applying this knowledge to the design of more efficient processes. The main focus of research is homogeneous catalysis in collaboration with experimental groups.

Studies have been carried out on the proton-transfer mechanism for palladium-catalyzed arylation, the gold-catalyzed synthesis of conjugated enones, and the organocatalyzed dynamic kinetic resolution of sulfoxides. Topics of supramolecular catalysis have been also studied in the case of a cucurbituryl-catalyzed “click” reaction and the structure of dipalladium anion receptors.. The validity of the computational methods for the particular problems under study was calibrated by analyzing the quality in the reproduction of the structure of agostic niobium complexes.

Browse

Collections in this community

Calculation of reaction Free Energies in Solution: A comparison of Current Approaches DOI: 10.19061/iochem-bd-1-61

This dataset derived results are published in:

Manuscript title: Calculation of reaction Free Energies in Solution: A comparison of Current Approaches

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.7b11580

Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles DOI: 10.19061/iochem-bd-1-45

This dataset derived results are published in:

Manuscript title: Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.201705664

Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems DOI: 10.19061/iochem-bd-1-73

This dataset derived results are published in:

Manuscript title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201800627

Computationally-guided design of a readily assembled phosphite-thioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions DOI: 10.19061/iochem-bd-1-69

This dataset derived results are published in:

Manuscript title: Computationally-guided design of a readily assembled phosphitethioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions

Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes DOI: 10.19061/iochem-bd-1-36

This dataset derived results are published in:

Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

Journal: Theor. Chem. Acc.

DOI: 10.1007/s00214-017-2097-8

Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles DOI: 10.19061/iochem-bd-1-67

This dataset derived results are published in:

Manuscript title: Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b00257

Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies DOI: 10.19061/iochem-bd-1-97

This dataset derived results are published in:

Manuscript title: Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies

Journal: Catal. Sci. Technol.

Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture DOI: 10.19061/iochem-bd-1-47

This dataset derived results are published in:

Manuscript title: Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.7b03005

descriptors/neutral_molecules

No other publication derived

descriptors/radical_molecules

No other publication derived

Elucidating the Mechanism of Aryl Aminations Mediated by NHC- Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway DOI: 10.19061/iochem-bd-1-68

This dataset derived results are published in:

Manuscript title: Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b00856

Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis DOI: 10.19061/iochem-bd-1-65

This dataset derived results are published in:

Manuscript title: Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201705670

GARLEEK: Adding an Extra Flavor to ONIOM DOI: 10.19061/iochem-bd-1-98

This dataset derived results are published in:

Manuscript title: GARLEEK: Adding an Extra Flavor to ONIOM

Journal: J. Comput. Chem.

Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3-n))4] DOI: 10.19061/iochem-bd-1-55

This dataset derived results are published in:

Manuscript title: Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3-n))4]

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201702331

Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles DOI: 10.19061/iochem-bd-1-90

This dataset derived results are published in:

Manuscript title: Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201807448

Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect DOI: 10.19061/iochem-bd-1-11

This dataset derived results are published in:

Manuscript title: Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect

Journal: Organometallics

DOI: 10.1021/acs.organomet.6b00604

Michael_addition_vs_Diels_Alder DOI: 10.19061/iochem-bd-1-28

This dataset derived results are published in:

Manuscript title: Light-Driven Enantioselective Organocatalytic beta-Benzylation of Enals

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201612159

New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species DOI: 10.19061/iochem-bd-1-82

This dataset derived results are published in:

Manuscript title: New Vistas in Transmetalation with Discrete “AgCF3” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201802586

O2activationFe2017 DOI: 10.19061/iochem-bd-1-102

No other publication derived

Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior DOI: 10.19061/iochem-bd-1-85

Collaborative project with Prof. A. C. Albéniz (University of Valladolid)

This dataset derived results are published in:

Manuscript title: Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b01540

Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design DOI: 10.19061/iochem-bd-1-80

This article is an accurate study of the phosphine oxide reductive chemistry in presence of different silanes with diverse electronic and steric properties. Computational insights gathered throughout the study have been used to hint at new silanes with improved reductive capabilities towards 1-Phenylphospholane 1-Oxide.

This dataset derived results are published in:

Manuscript title: Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.8b00860

Ru_homocoupling_iochemAccelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation DOI: 10.19061/iochem-bd-1-86

Collaborative project with Prof. F. W. Patureau (University of Kaiserslautern)

This dataset derived results are published in:

Manuscript title: Accelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201802886

Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario DOI: 10.19061/iochem-bd-1-26

This dataset derived results are published in:

Manuscript title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

Journal: ACS Catal.

DOI: 10.1021/acscatal.6b03253

Stereoselective and Versatile Preparation of Tri- and Tetra- Substituted Allylic Amine Scaffolds under Mild Conditions DOI: 10.19061/iochem-bd-1-10

This dataset derived results are published in:

Manuscript title: Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.6b07382

Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides DOI: 10.19061/iochem-bd-1-96

This dataset derived results are published in:

Manuscript title: Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

Journal: Chem. Commun.

DOI: 10.1039/C8CC06379F

The Acetate Proton Shuttle between Mutually Trans Ligands DOI: 10.19061/iochem-bd-1-89

This dataset derived results are published in:

Manuscript title: The Acetate Proton Shuttle between Mutually Trans Ligands

Journal: Organometallics

DOI: 10.1021/acs.organomet.8b00417

Trichloromethylation_of_acylpyridines DOI: 10.19061/iochem-bd-1-48

This dataset derived results are published in:

Manuscript title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines

Journal: Organic & Biomolecular Chemistry

Share