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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.

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ACS_Catalysis_10_1021_acscatal_0c02514 DOI: 10.19061/iochem-bd-1-182

This dataset derived results are published in:

Manuscript title: Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c02514

Allene Functionalization DOI: 10.19061/iochem-bd-1-176

This dataset derived results are published in:

Manuscript title: Intermolecular Allene Functionalization by Silver-Nitrene Catalysis

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.0c04395

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

Charge-controlled activation of arenes DOI: 10.19061/iochem-bd-1-254

DFT calculations on the regioselective C-H activation of arenes through palladium catalysis.

This dataset derived results are published in:

Manuscript title: Charge-Controlled Pd-Catalysis Enables the Meta-C-H Activation/Olefination of Arenes

Journal: Chem

DOI: 10.1016/j.chempr.2022.12.019

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.

CoppySCF3

No other publication derived

Cu-ADAP_Indole DOI: 10.19061/iochem-bd-1-285

This dataset derived results are published in:

Manuscript title: Selective C-H bond functionalization of unprotected indoles by donor-acceptor carbene insertion

Journal: Adv. Synth. Catal.

DOI: 10.1002/adsc.202300252

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

DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis DOI: 10.19061/iochem-bd-1-109

This paper describes computationally a catalytic Staudinger/Aza-Wittig reaction by the means of density functional theory (M06-2X-D3/def2-TZVP/SMD in dioxane).

This dataset derived results are published in:

Manuscript title: DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis

Journal: Tetrahedron

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 3-Heterosubstituted-2-amino-1-olsby Sequential Metal-free Diene Aziridination/Kinetic Resolution DOI: 10.19061/iochem-bd-1-127

This dataset derived results are published in:

Manuscript title: Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-olsby Sequential Metal-free Diene Aziridination/Kinetic Resolution

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201902734

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.

H2O_splitting_Cu_catalyzed DOI: 10.19061/iochem-bd-1-107

No other publication derived

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

Introducing the Catalytic Amination of Silanes via Nitrene Insertion DOI: 10.19061/iochem-bd-1-233

Collection of structures for the proposed mechanism for N insertion into Si-H with a Nitrene reactant and a Cu catalyst.

No other publication derived

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

Mechanistic study of Cu Catalyzed Propargylic Substitution DOI: 10.19061/iochem-bd-1-248

Collection of structures computed for the proposed mechanism for the Cu catalyzed asymmetric propargylic sulfonylation.

This dataset derived results are published in:

Manuscript title: Comprehensive Mechanistic Scenario for the Cu-Mediated Asymmetric Propargylic Sulfonylation Forging Tertiary Carbon Stereocenters

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.3c00188

Mechanistic study on the asymmetric synthesis of the Wieland-Miescher ketone and analogs DOI: 10.19061/iochem-bd-1-121

This dataset derived results are published in:

Manuscript title: Mechanistic study on the asymmetric synthesis of the Wieland-Miescher ketone and analogs

Journal: ChemCatChem

DOI: 10.1002/cctc.201900543R1

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

MT-to-WO_Cu-cat DOI: 10.19061/iochem-bd-1-112

No other publication derived

n1-H2_HiddenDescriptors DOI: 10.19061/iochem-bd-1-290

This dataset derived results are published in:

Manuscript title: A computational search of the ideal metal fragment for monohapto coordination of dihydrogen

Journal: Aust. J. Chem.

DOI: 10.1071/CH23121

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

N_F_bond_activation DOI: 10.19061/iochem-bd-1-119

No other publication derived

NHC_HiddenDescriptors DOI: 10.19061/iochem-bd-1-220

Data set collection of computational results performed in the scientific article: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App

This dataset derived results are published in:

Manuscript title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.202100932

Ni_alkyl_ligands DOI: 10.19061/iochem-bd-1-208

This dataset derived results are published in:

Manuscript title: The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction may be Reversible

Journal: Organometallics

DOI: 10.1021/acs.organomet.1c00280

Ni_dppf_alkyl

No other publication derived

Ni_dppf_alkyl_solv_opt

No other publication derived

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

No other publication derived

O2_insert

No other publication derived

O2_insert DOI: 10.19061/iochem-bd-1-206

No other publication derived

OxidativeAddition DOI: 10.19061/iochem-bd-1-138

This dataset derived results are published in:

Manuscript title: The Diverse Mechanisms for the Oxidative Addition of C-Br bonds to Pd(PR3) and Pd(PR3)2 Complexes

Journal: J. Chem. Soc., Dalton Trans.

DOI: 10.1039/C9DT03155C

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

Pd_NHC_CH_act DOI: 10.19061/iochem-bd-1-272

No other publication derived

Pd_NHC_CH_act_Conf_Oct2023 DOI: 10.19061/iochem-bd-1-294

No other publication derived

Pd_NHC_C-H_Activation DOI: 10.19061/iochem-bd-1-297

This dataset derived results are published in:

Manuscript title: Ion Mobility Mass Spectrometry Uncovers Regioselectivity in the Carboxylate-Assisted C-H activation of Palladium N-Heterocyclic Carbene Complexes

DOI: 10.1039/D3DT02793G

profileS

No other publication derived

Redefining the Mechanistic Scenario of Carbon–Sulfur Nucleophilic Coupling via High-Valent Cp*Co(IV) Species DOI: 10.19061/iochem-bd-1-193

This dataset derived results are published in:

Manuscript title: Redefining the Mechanistic Scenario of Carbon–Sulfur Nucleophilic Coupling via High-Valent Cp*Co(IV) Species

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202101390

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

Rh-Carbynoid DOI: 10.19061/iochem-bd-1-266

This dataset derived results are published in:

Manuscript title: Generating Fischer-type Rh-carbenes with Rh- carbynoids

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.3c00012

Ring-closing metathesis DOI: 10.19061/iochem-bd-1-253

This dataset derived results are published in:

Manuscript title: Origin of the selectivity in the ring-closing metathesis step of the synthesis of (−)-callyspongiolide: Formation of fourteen-versus eight-membered rings

Journal: Tetrahedron

DOI: 10.1016/j.tet.2022.133016

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

Ru-polymer-surface DOI: 10.19061/iochem-bd-1-180

No other publication derived

SCN-Fetpena DOI: 10.19061/iochem-bd-1-184

No other publication derived

Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results DOI: 10.19061/iochem-bd-1-105

This dataset derived results are published in:

Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results

Journal: Inorg. Chem.

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

sn2app_HiddenDescriptors

No other publication derived

sn2_HiddenDescriptors DOI: 10.19061/iochem-bd-1-215

Data set collection of computational results performed in the scientific article: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results

This dataset derived results are published in:

Manuscript title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results

Journal: J. Org. Chem.

sp_def2_tzvp

No other publication derived

sp_def2_tzvp

No other publication derived

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

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction DOI: 10.19061/iochem-bd-1-154

This dataset derived results are published in:

Manuscript title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.0c00367

The non-innocent role of the halide ligand in the copper-catalyzed olefin aziridination reaction DOI: 10.19061/iochem-bd-1-255

DFT optimization and single point calculations of the structures

This dataset derived results are published in:

Manuscript title: The non-innocent role of the halide ligand in the copper-catalyzed olefin aziridination reaction

Journal: ACS Catal.

TpBr3Cu_NTs_enyenes DOI: 10.19061/iochem-bd-1-298

No other publication derived

Triad-ate-type-complexes DOI: 10.19061/iochem-bd-1-111

This dataset derived results are published in:

Manuscript title: Exploring the role of coinage metallates in trifluoromethylation: a combined experimental and theoretical study

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201900496

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

Two Copper-Carbenes from One Diazo Compound DOI: 10.19061/iochem-bd-1-202

This dataset derived results are published in:

Manuscript title: Two Copper-Carbenes from One Diazo Compound

Journal: JACS

DOI: 10.1021/jacs.1c01483

VOSO4_Photocatalysis DOI: 10.19061/iochem-bd-1-269

This dataset derived results are published in:

Manuscript title: Oxidovanadium(IV) sulfate catalyses light-driven C–N bond fomation

Journal: J. Mol. Catal. A: Chem.

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