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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.
Collections in this community
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.
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
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.
C-H_activation_and_isomerization_ DOI: 10.19061/iochem-bd-1-286
No other publication derived
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
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.
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.
Cooperative_Asymmetric_Propargylation DOI: 10.19061/iochem-bd-1-277
No other publication derived
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.
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.
Copper_organic_electrosynthesis DOI: 10.19061/iochem-bd-1-299
No other publication derived
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.
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
Diastereodivergent_Enantioselective_8+2_Annulation DOI: 10.19061/iochem-bd-1-116
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.
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.
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.
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.
Insertion_of_O2_to_a_PtII-Me_bond DOI: 10.19061/iochem-bd-1-77
No other publication derived
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.
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
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
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.
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.
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.
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
Ni_dppf_alkyl
No other publication derived
Ni_dppf_alkyl_solv_opt
No other publication derived
Ni-Photocatalyst_Indoline_Synthesis DOI: 10.19061/iochem-bd-1-108
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
Octaimine_Supramolecular_Nanocages DOI: 10.19061/iochem-bd-1-270
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.
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.
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.
Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle DOI: 10.19061/iochem-bd-1-241
No other publication derived
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
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.
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.
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
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.
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.
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
Understanding_ball_milling_mechanochemical_processes_ DOI: 10.19061/iochem-bd-1-205
No other publication derived
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.
Discover
- 64 DLPNO-CCSD(T)
- 59 UFF
- 55 RBP86
- 47 wB97XD
- 28 TD-FC
- 25 UOPBE
- 23 UCAM-B3LYP
- 22 UM06L
- 17 UBP86
- 17 UwB97XD
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