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2023

Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism

Authors: Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater

The Journal of Organic Chemistry, 2023, 88, 7, 4619-4626

DOI: 10.1021/acs.joc.3c00080

Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Indolizine Synthesis through Annulation of Pyridinium 1,4‐Thiolates and Copper Carbenes: A Predictive Catalysis Approach

Authors: Roger Monreal‐Corona, Àlex Díaz‐Jiménez, Anna Roglans, Albert Poater, Anna Pla‐Quintana

Advanced Synthesis & Catalysis, 2023, 365, 5, 760-766

DOI: 10.1002/adsc.202201277

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes

Authors: Jordi Vila, Miquel Solà, Thierry Achard, Stéphane Bellemin-Laponnaz, Anna Pla-Quintana, Anna Roglans

ACS Catalysis, 2023, 13, 5, 3201-3210

DOI: 10.1021/acscatal.2c05790

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Density functional investigation of the interaction of H2O with spinel Li1-xMn2O4 surfaces: Implications for aqueous Li-ion batteries

Authors: Gibu George, Sergio Posada-Pérez, Albert Poater, Miquel Solà

Applied Surface Science, 2023, 612, 155822

DOI: 10.1016/j.apsusc.2022.155822

Keywords: Chemical bonding, Density Functional Theory, Electron and energy transfer

Cage‐size effects on the encapsulation of P2 by fullerenes

Authors: Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada

Journal of Computational Chemistry, 2023, 44, 3, 268-277

DOI: 10.1002/jcc.26884

Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

Intramolecular Interception of the Remote Position of Vinylcarbene Silver Complex Intermediates by C(sp3)−H Bond Insertion

Authors: Àlex Díaz‐Jiménez, Roger Monreal‐Corona, Albert Poater, María Álvarez, Elena Borrego, Pedro J. Pérez, Ana Caballero, Anna Roglans, Anna Pla‐Quintana

Angewandte Chemie International Edition, 2023, 62, 5

DOI: 10.1002/anie.202215163

Keywords: Catalysis, Density Functional Theory, Reaction mechanisms, Sustainable catalysis

2022

Csp2–H Amination Reactions Mediated by Metastable Pseudo-OhMasked Aryl-CoIII-nitrene Species

Authors: Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Xavi Ribas

Inorganic Chemistry, 2022, 61, 35, 14075-14085

DOI: 10.1021/acs.inorgchem.2c02111

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Authors: Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

The Journal of Physical Chemistry Letters, 2022, 13, 25, 5963-5968

DOI: 10.1021/acs.jpclett.2c01278

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Aromaticity and Extrusion of Benzenoids Linked to [o‐COSAN]−: Clar Has the Answer

Authors: Jordi Poater, Clara Viñas, David Olid, Miquel Solà, Francesc Teixidor

Angewandte Chemie International Edition, 2022, 61, 22

DOI: 10.1002/anie.202200672

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes

Authors: Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans

The Journal of Organic Chemistry, 2022, 87, 8, 5279-5286

DOI: 10.1021/acs.joc.2c00065

Keywords: Catalysis, Cycloaddition, Density Functional Theory

Cyclotrimerization takes orders from rhodium

Authors: Anna Pla-Quintana, Anna Roglans

Nature Synthesis, 2022, 1, 5, 337-338

DOI: 10.1038/s44160-022-00059-8

Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study

Authors: Abdul Rajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, Jason J. Pajski, Vajiha, Gulshan Kumar, Ayesha Mateen, Albert Poater, Miquel Solà, Mohit Chawla, Luigi Cavallo

Journal of Molecular Liquids, 2022, 367, 120558

DOI: 10.1016/j.molliq.2022.120558

Keywords: Chemical bonding, Density Functional Theory