Gregori Ujaque
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View article: Rocking (and Shuttling) in a Nanosized Metallobox
Rocking (and Shuttling) in a Nanosized Metallobox Open
Gaining insight into the dynamic behavior of supramolecular systems is essential for understanding selective guest encapsulation and for the rational design of nanodevices capable of precise, controllable motion at the molecular scale. In …
View article: Rocking (and Shuttling) in a Nanosized Metallobox
Rocking (and Shuttling) in a Nanosized Metallobox Open
Gaining insight into the dynamic behavior of supramolecular systems is essential for understanding selective guest encapsulation and for the rational design of nanodevices capable of precise, controllable motion at the molecular scale. In …
View article: Understanding alkali-metal driven hydrophosphorylation: mechanism and challenges in the Pudovik reaction
Understanding alkali-metal driven hydrophosphorylation: mechanism and challenges in the Pudovik reaction Open
DFT studies clarify the roles of alkali metal cations and P-substituents in the H–P addition and formation and possible deactivation reactions of the catalytically active phosphinites in alkyne hydrophosphorylation promoted by M-HMDS preca…
View article: Cooperative reversible assembly in triply interlocked Al <sub>6</sub> L <sub>4</sub> and Ga <sub>6</sub> L <sub>4</sub> cages
Cooperative reversible assembly in triply interlocked Al <sub>6</sub> L <sub>4</sub> and Ga <sub>6</sub> L <sub>4</sub> cages Open
Main-group metals go mechanical: the first triply interlocked main-group metal cages, Al 6 L 4 and Ga 6 L 4 , assemble cooperatively and reversibly in water at room temperature via simple acid–base cycling.
View article: Origin of Catalysis by the [Ga<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Metallocage on the Prins Reaction
Origin of Catalysis by the [Ga<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Metallocage on the Prins Reaction Open
Altres ajuts: acords transformatius de la UAB
View article: Synthesis, Characterization, and Photochemistry of a Ga<sub>2</sub>L<sub>3</sub> Coordination Cage with Dithienylethene-Catecholate Ligands
Synthesis, Characterization, and Photochemistry of a Ga<sub>2</sub>L<sub>3</sub> Coordination Cage with Dithienylethene-Catecholate Ligands Open
Two new photoswitchable dithienylethene (DTE)-catechol ligands, specifically designed for group 13 metal coordination, were synthesized via Suzuki coupling reactions from a dichloro-DTE building block, each with varying longitudinal extens…
View article: Origin of catalysis by [Ga4L6]12- metallocage on the Prins reaction
Origin of catalysis by [Ga4L6]12- metallocage on the Prins reaction Open
The Prins cyclization of citronellal is a significant reaction for synthesizing new carbon–carbon bonds, typically catalyzed by acidic conditions, serving as a crucial industrial intermediate for menthol production. The present work aims t…
View article: Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View
Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View Open
Hydroamination, the addition of an N-H bond across a C-C multiple bond, is a reaction with a great synthetic potential. Important advances have been made in the last decades concerning catalysis of these reactions. However, controlling the…
View article: Chemoselective Ru-Catalyzed Oxidative Lactamization <i>vs</i> Hydroamination of Alkynylamines: Insights from Experimental and Density Functional Theory Studies
Chemoselective Ru-Catalyzed Oxidative Lactamization <i>vs</i> Hydroamination of Alkynylamines: Insights from Experimental and Density Functional Theory Studies Open
The Ru-catalyzed intramolecular oxidative amidation (lactamization) of aromatic alkynylamines with 4-picoline N-oxide as an external oxidant has been developed. This chemoselective process is very efficient to achieve medium-sized ε…
View article: Catalysis by [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key
Catalysis by [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key Open
The Nazarov cyclization is investigated in solution and within K 12 [Ga 4 L 6 ] supramolecular organometallic cage by means of computational methods. The reaction needs acidic condition in solution but works at neutral pH in the presence o…
View article: Beyond Continuum Solvent Models in Computational Homogeneous Catalysis
Beyond Continuum Solvent Models in Computational Homogeneous Catalysis Open
In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must be considered in the computational modeling. The most common approach to include solvent effects in quantum mechanical calculations is by means …
View article: Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Supramolecular Metallocage
Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Supramolecular Metallocage Open
The reductive elimination on [(Me 3 P) 2 Pt(MeOH)(CH 3 ) 3 ] + , 2P , complex performed in MeOH solution and inside a [Ga 4 L 6 ] 12− metallocage are computationally analysed by mean of QM and MD simulations and compared with the mechanism…
View article: Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Supramolecular Organometallic Cage
Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Supramolecular Organometallic Cage Open
The encapsulation of molecular guests into supramolecular hosts is a complex molecular recognition process in which the guest displaces the solvent from the host cavity, while the host deforms to let the guest in. An atomistic description …
View article: Computational Analysis on the Pd-Catalyzed C–N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand
Computational Analysis on the Pd-Catalyzed C–N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand Open
The Buchwald-Hartwig amination of arylhalides with the Pd-Josiphos complex is a very useful process for the generation of primary amines using ammonia as a reactant. Density-functional theory (DFT) calculations are carried out to examine t…
View article: Comparative Mechanistic Study on the [Au(NHC)]<sup>+</sup>-Catalyzed Hydration of Alkynes, Alkenes, and Allenes
Comparative Mechanistic Study on the [Au(NHC)]<sup>+</sup>-Catalyzed Hydration of Alkynes, Alkenes, and Allenes Open
The addition of water molecules to unsaturated substrates is a highly desirable process. Additions to alkynes are very common, whereas additions to allenes and specially alkenes are rather scarce. One of the main aims here is to perform a …
View article: CCDC 1964185: Experimental Crystal Structure Determination
CCDC 1964185: Experimental Crystal Structure Determination Open
View article: CCDC 1964187: Experimental Crystal Structure Determination
CCDC 1964187: Experimental Crystal Structure Determination Open
View article: CCDC 1964188: Experimental Crystal Structure Determination
CCDC 1964188: Experimental Crystal Structure Determination Open
View article: CCDC 1964184: Experimental Crystal Structure Determination
CCDC 1964184: Experimental Crystal Structure Determination Open
View article: CCDC 1964186: Experimental Crystal Structure Determination
CCDC 1964186: Experimental Crystal Structure Determination Open
View article: Reaction Rate Inside the Cavity of [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Supramolecular Metallocage is Regulated by the Encapsulated Solvent
Reaction Rate Inside the Cavity of [Ga<sub>4</sub>L<sub>6</sub>]<sup>12−</sup> Supramolecular Metallocage is Regulated by the Encapsulated Solvent Open
In the present study the dependence of the reaction rate of carbon‐carbon reductive elimination from R 3 PAu(MeOH)(CH 3 ) 2 (R=Me, Et) complexes inside [Ga 4 L 6 ] 12− metallocage on the nature of the phosphine ligand is investigated by co…
View article: Catalytic Regioselective Isomerization of 2,2‐Disubstituted Oxetanes to Homoallylic Alcohols
Catalytic Regioselective Isomerization of 2,2‐Disubstituted Oxetanes to Homoallylic Alcohols Open
The selective isomerization of strained heterocyclic compounds is an important tool in organic synthesis. An unprecedented regioselective isomerization of 2,2‐disubstituted oxetanes into homoallylic alcohols is described. The use of tris(p…
View article: What Makes a Good (Computed) Energy Profile?
What Makes a Good (Computed) Energy Profile? Open
View article: Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways Open
Unprecedented Pt- and Au-catalyzed divergent annulations of allenedienes are uncovered, together with mechanistic studies that reveal unanticipated pathways wherein homo-hyperconjugative interactions play a key role.
View article: CCDC 1901504: Experimental Crystal Structure Determination
CCDC 1901504: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1899491: Experimental Crystal Structure Determination
CCDC 1899491: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1859468: Experimental Crystal Structure Determination
CCDC 1859468: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: A Reversible Phase Transition of 2D Coordination Layers by B–H∙∙∙Cu(II) Interactions in a Coordination Polymer
A Reversible Phase Transition of 2D Coordination Layers by B–H∙∙∙Cu(II) Interactions in a Coordination Polymer Open
Materials that combine flexibility and open metal sites are crucial for myriad applications. In this article, we report a 2D coordination polymer (CP) assembled from CuII ions and a flexible meta-carborane-based linker [Cu2(L1)2(Solv)2]•xS…
View article: Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Metallocage
Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Metallocage Open
The host effect of the supramolecular [Ga4L6]12- tetrahedral metallocage on reductive elimination of substrate by encapsulated Au(III) complexes is investigated by means of computational methods. The behavi…
View article: Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L–Au(I) Complexes: Coordination Mode Determines Regioselectivity
Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L–Au(I) Complexes: Coordination Mode Determines Regioselectivity Open
The reaction mechanism and regioselectivity for the gold(I)-catalyzed hydroamination reaction of terminal alkenes are analyzed by means of density functional theory (DFT) calculations. The influence of the nature of the olefin as well as t…