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2023

Reversing the Enantioselectivity of Enzymatic Carbene N−H Insertion Through Mechanism‐Guided Protein Engineering**

Authors: Carla Calvó‐Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia‐Borràs

Angewandte Chemie International Edition, 2023, 62, 35

DOI: 10.1002/anie.202303879

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst

Authors: Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater

Molecular Catalysis, 2023, 547, 113403

DOI: 10.1016/j.mcat.2023.113403

Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation

Authors: Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2023, 13, 13, 8963-8972

DOI: 10.1021/acscatal.3c00702

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds

Authors: Andrea Palone, Guillem Casadevall, Sergi Ruiz-Barragan, Arnau Call, Sílvia Osuna, Massimo Bietti, Miquel Costas

Journal of the American Chemical Society, 2023, 145, 29, 15742-15753

DOI: 10.1021/jacs.2c10148

Keywords: Computational chemistry, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable catalysis

PtII−N‐Heterocyclic Carbene Complexes in Solvent‐Free Alkene Hydrosilylation

Authors: Benon P. Maliszewski, Tahani A. C. A. Bayrakdar, Perrine Lambert, Lama Hamdouna, Xavier Trivelli, Luigi Cavallo, Albert Poater, Marek Beliš, Olivier Lafon, Kristof Van Hecke, Dominic Ormerod, Catherine S. J. Cazin, Fady Nahra, Steven P. Nolan

Chemistry – A European Journal, 2023, 29, 40

DOI: 10.1002/chem.202301259

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

Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates

Authors: Sebastian Gergel, Jordi Soler, Alina Klein, Kai H. Schülke, Bernhard Hauer, Marc Garcia-Borràs, Stephan C. Hammer

Nature Catalysis, 2023, 6, 7, 606-617

DOI: 10.1038/s41929-023-00979-4

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Sustainable catalysis

Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural

Authors: Samahe Sadjadi, Neda Abedian-Dehaghani, Majid M. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2023, 382, 121847

DOI: 10.1016/j.molliq.2023.121847

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights

Authors: Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria

ACS Catalysis, 2023, 13, 12, 7715-7729

DOI: 10.1021/acscatal.3c01742

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Indole-5,6-quinones display hallmark properties of eumelanin

Authors: Xueqing Wang, Lilia Kinziabulatova, Marco Bortoli, Anju Manickoth, Marisa A. Barilla, Haiyan Huang, Lluís Blancafort, Bern Kohler, Jean-Philip Lumb

Nature Chemistry, 2023, 15, 6, 787-793

DOI: 10.1038/s41557-023-01175-4

Keywords: Computational chemistry

Connectivity Defects in Metallo-Supramolecular Polymer Networks at Different Self-Sorting Regimes

Authors: Mostafa Ahmadi, Lucas Löser, Gerard Pareras, Albert Poater, Kay Saalwächter, Sebastian Seiffert

Chemistry of Materials, 2023, 35, 10, 4026-4037

DOI: 10.1021/acs.chemmater.3c00360

Keywords: Chemical bonding, Computational chemistry, Nanomaterials, Organometallics, Predictive Chemistry

A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand

Authors: Juliane Heitkämper, Sergio Posada‐Pérez, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater

Chemistry – A European Journal, 2023, 29, 28

DOI: 10.1002/chem.202300193

Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand

Authors: Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó

Organic Letters, 2023, 25, 18, 3190-3194

DOI: 10.1021/acs.orglett.3c00463

Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Transition metal-free synthesis of 2-aryl quinazolines via alcohol dehydrogenation

Authors: Hima P, Vageesh M, Michele Tomasini, Albert Poater, Raju Dey

Molecular Catalysis, 2023, 542, 113110

DOI: 10.1016/j.mcat.2023.113110

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

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

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Authors: Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Journal of Chemical Theory and Computation, 2023, 19, 8, 2304-2315

DOI: 10.1021/acs.jctc.2c01285

Keywords: Computational chemistry, Excited states, Machine learning, Method development, Spectroscopy

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

Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?

Authors: Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M. Luis, Frédéric Castet, Eduard Matito

Journal of Chemical Theory and Computation, 2023, 19, 6, 1753-1764

DOI: 10.1021/acs.jctc.2c01212

Keywords: Computational chemistry, Nonlinear optical properties, Spectroscopy

The Search for Enhanced σ‐Donor Ligands to Stabilize Boron‐Boron Multiple Bonds

Authors: Daniel E. Trujillo‐González, Gerardo González‐García, Trevor A. Hamlin, F. Matthias Bickelhaupt, Holger Braunschweig, J. Oscar C. Jiménez‐Halla, Miquel Solà

European Journal of Inorganic Chemistry, 2023, 26, 9

DOI: 10.1002/ejic.202200767

Keywords: Chemical bonding, Computational chemistry

Self-Sorting of Transient Polymer Networks by the Selective Formation of Heteroleptic Metal–Ligand Complexes

Authors: Mostafa Ahmadi, Albert Poater, Sebastian Seiffert

Macromolecules, 2023, 56, 4, 1390-1401

DOI: 10.1021/acs.macromol.2c02046

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Predictive Chemistry, Supramolecular chemistry

Facile Construction of New Hybrid Conjugation via Boron Cage Extension

Authors: Fangxiang Sun, Shuaimin Tan, Hou-Ji Cao, Chang-sheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan

Journal of the American Chemical Society, 2023, 145, 6, 3577-3587

DOI: 10.1021/jacs.2c12526

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Electron delocalization

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