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2023

In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives

Authors: Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà

Journal of Physical Organic Chemistry, 2023, 36, 1

DOI: 10.1002/poc.4447

Keywords: Aromaticity, Chemical bonding, Excited states

Chain Walking in the AlCl3 Catalyzed Cationic Polymerization of α‐Olefins

Authors: Amene Rahbar, Bruno Falcone, Gerard Pareras, Mehdi Nekoomanesh‐Haghighi, Naeimeh Bahri‐Laleh, Albert Poater

ChemPlusChem, 2023, 88, 1

DOI: 10.1002/cplu.202200432

Keywords: Chemical bonding, Computational chemistry, Reaction mechanisms, Spectroscopy

Aromaticity: Quo Vadis

Authors: Gabriel Merino, Miquel Solà, Israel Fernández, Cina Foroutan-Nejad, Paolo Lazzeretti, Gernot Frenking, Harry L. Anderson, Dage Sundholm, Fernando P. Cossío, Marina A. Petrukhina, Jishan Wu, Judy I. Wu, Albeiro Restrepo

Chemical Science, 2023, 14, 21, 5569-5576

DOI: 10.1039/d2sc04998h

Keywords: Aromaticity, Chemical bonding

Reply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’ by S. Pan and G. Frenking,Chem. Sci., 2022,13, DOI: 10.1039/D2SC04231B

Authors: Martí Gimferrer, Sergi Danés, Eva Vos, Cem B. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, Diego M. Andrada

Chemical Science, 2023, 14, 2, 384-392

DOI: 10.1039/d2sc05769g

Keywords: Chemical bonding, Electron delocalization, Real-space analysis

Self-organization of metallo-supramolecular polymer networks by free formation of pyridine–phenanthroline heteroleptic complexes

Authors: Mostafa Ahmadi, Cora Sprenger, Gerard Pareras, Albert Poater, Sebastian Seiffert

Soft Matter, 2023, 19, 42, 8112-8123

DOI: 10.1039/d3sm01136d

Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry

Site selective gold(i)-catalysed benzylic C–H amination via an intermolecular hydride transfer to triazolinediones

Authors: Kevin Bevernaege, Nikolaos V. Tzouras, Albert Poater, Luigi Cavallo, Steven P. Nolan, Fady Nahra, Johan M. Winne

Chemical Science, 2023, 14, 36, 9787-9794

DOI: 10.1039/d3sc03683a

Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Joint Exp-Comp, Organometallics

Cycloaddition of CO2 to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media

Authors: Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia

Green Chemistry, 2023, 25, 11, 4336-4349

DOI: 10.1039/d2gc04589c

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

Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction

Authors: Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet

Catalysis Science & Technology, 2023, 13, 5, 1425-1436

DOI: 10.1039/d2cy02094g

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

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

2022

3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives

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

Nature Communications, 2022, 13, 1

DOI: 10.1038/s41467-022-31267-7

Keywords: Aromaticity, Chemical bonding, Cycloaddition, Electron delocalization

Aromaticity of Singlet and Triplet Boron Disk-like Clusters: A Test for Electron Counting Aromaticity Rules

Authors: Slađana Đorđević, Miquel Solà, Slavko Radenković

Inorganic Chemistry, 2022, 61, 26, 10116-10125

DOI: 10.1021/acs.inorgchem.2c01197

Keywords: Aromaticity, Chemical bonding, Electron delocalization

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

Aromaticity rules

Authors: Miquel Solà

Nature Chemistry, 2022, 14, 6, 585-590

DOI: 10.1038/s41557-022-00961-w

Keywords: Aromaticity, Chemical bonding, Electron delocalization

The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Authors: Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater

Green Chemical Engineering, 2022, 3, 2, 180-187

DOI: 10.1016/j.gce.2021.12.010

Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Never too late: Stereoselective alkyne semi-hydrogenation by Ir catalysis

Authors: Albert Poater

Chem Catalysis, 2022, 2, 6, 1245-1246

DOI: 10.1016/j.checat.2022.05.025

Keywords: Catalysis, Chemical bonding, Organometallics, Sustainable catalysis

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

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

Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?

Authors: Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson

Journal of the American Chemical Society, 2022, 144, 19, 8560-8575

DOI: 10.1021/jacs.1c13478

Keywords: Aromaticity, Chemical bonding, Fullerenes, Nanocages

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