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2023

Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes

Authors: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved’, Borys Ośmiałowski, Robert Zaleśny, Josep M. Luis

Physical Chemistry Chemical Physics, 2023, 25, 30, 20173-20177

DOI: 10.1039/d3cp02412a

Keywords: Chemical bonding, Computational chemistry, Method development, Spectroscopy

A new computational tool for interpreting the infrared spectra of molecular complexes

Authors: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medveď, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2023, 25, 16, 11658-11664

DOI: 10.1039/d2cp03562f

Keywords: Chemical bonding, Computational chemistry, Method development, Non-covalent interactions, Spectroscopy

Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution

Authors: Eleanor K. Ashworth, Min-Hsien Kao, Cate S. Anstöter, Gerard Riesco-Llach, Lluís Blancafort, Kyril M. Solntsev, Stephen R. Meech, Jan R. R. Verlet, James N. Bull

Physical Chemistry Chemical Physics, 2023, 25, 35, 23626-23636

DOI: 10.1039/d3cp03250g

Keywords: Biomolecules and biomaterials, Computational chemistry, Spectroscopy

2022

Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species

Authors: Jordi Soler, Sebastian Gergel, Cindy Klaus, Stephan C. Hammer, Marc Garcia-Borràs

Journal of the American Chemical Society, 2022, 144, 35, 15954-15968

DOI: 10.1021/jacs.2c02567

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

A 4H+/4e– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex

Authors: Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, David D. Hebert, Yi Lin Qiu, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Michael P. Hendrich, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2022, 144, 37, 16905-16915

DOI: 10.1021/jacs.2c05454

Keywords: Catalysis, Computational chemistry, Homogeneous catalysis, Oxidation, Reaction mechanisms

Blue-Light-Induced Iron-Catalyzed α-Alkylation of Ketones

Authors: Marie-Samira Abdallah, Nicolas Joly, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2022, 24, 30, 5584-5589

DOI: 10.1021/acs.orglett.2c02233

Keywords: Catalysis, Computational chemistry, Light-driven synthesis, Organometallics, Sustainable catalysis

Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations

Authors: Helena Girame, Marc Garcia-Borràs, Ferran Feixas

Frontiers in Molecular Biosciences, 2022, 9

DOI: 10.3389/fmolb.2022.922361

Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity

Authors: Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu

Journal of the American Chemical Society, 2022, 144, 29, 13344-13355

DOI: 10.1021/jacs.2c04937

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand

Authors: Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, Bruno N. Falcone, Albert Poater

Chemistry of Materials, 2022, 34, 13, 6155-6169

DOI: 10.1021/acs.chemmater.2c01346

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations

Authors: Alessandra Cicolella, Massimo C. D'Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater

Advanced Theory and Simulations, 2022, 5, 7

DOI: 10.1002/adts.202100566

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

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

NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water

Authors: Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak

The Journal of Organic Chemistry, 2022, 87, 9, 6115-6136

DOI: 10.1021/acs.joc.2c00380

Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants

Authors: Charafa Souilah, Sergio A. V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas

Angewandte Chemie International Edition, 2022, 61, 22

DOI: 10.1002/anie.202201699

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Organometallics

Molecular modelling aided catalyst design for PAO oils hydrofinishing

Authors: Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2022, 352, 118675

DOI: 10.1016/j.molliq.2022.118675

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease

Authors: Sandra Codony, Caterina Pont, Christian Griñán-Ferré, Ania Di Pede-Mattatelli, Carla Calvó-Tusell, Ferran Feixas, Sílvia Osuna, Júlia Jarné-Ferrer, Marina Naldi, Manuela Bartolini, María Isabel Loza, José Brea, Belén Pérez, Clara Bartra, Coral Sanfeliu, Jordi Juárez-Jiménez, Christophe Morisseau, Bruce D. Hammock, Mercè Pallàs, Santiago Vázquez, Diego Muñoz-Torrero

Journal of Medicinal Chemistry, 2022, 65, 6, 4909-4925

DOI: 10.1021/acs.jmedchem.1c02150

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Buchwald–Hartwig Amination and C–S/S–H Metathesis of Aryl Sulfides by Selective C–S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]2 Precatalysts: Unified Mechanism for Activation of Inert C–S Bonds

Authors: Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak

Organic Letters, 2022, 24, 50, 9210-9215

DOI: 10.1021/acs.orglett.2c03717

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene

Authors: Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov

Chemistry – A European Journal, 2022, 28, 70

DOI: 10.1002/chem.202202799

Keywords: Computational chemistry, Organometallics, Reaction mechanisms

A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)]**

Authors: Francis Bru, Mathieu Lesieur, Albert Poater, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

Chemistry – A European Journal, 2022, 28, 67

DOI: 10.1002/chem.202201917

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

An efficient initiator system containing AlCl3 and supported ionic-liquid for the synthesis of conventional grade polyisobutylene in mild conditions

Authors: Saleh Yousefi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh, Mehrsa Emami, Samahe Sadjadi, Seyed Amin Mirmohammadi, Michele Tomasini, Eduard Bardají, Albert Poater

Journal of Molecular Liquids, 2022, 367, 120381

DOI: 10.1016/j.molliq.2022.120381

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable catalysis

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Authors: Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2022, 87, 22, 15159-15165

DOI: 10.1021/acs.joc.2c01660

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

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