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2022

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

Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning

Authors: Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater

Organometallics, 2022, 41, 10, 1204-1215

DOI: 10.1021/acs.organomet.2c00099

Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

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

Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules

Authors: Miquel Solà, F. Matthias Bickelhaupt

Journal of Chemical Education, 2022, 99, 10, 3497-3501

DOI: 10.1021/acs.jchemed.2c00523

Keywords: Aromaticity, Chemical bonding, Excited states

2021

Aromaticity of nucleic acid bases

Authors: Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski

WIREs Computational Molecular Science, 2021, 11, 4

DOI: 10.1002/wcms.1509

Keywords: Aromaticity, Chemical bonding, Electron delocalization

Carbo‐mer of Barrelene: A Rigid 3D‐Carbon‐Expanded Molecular Barrel

Authors: Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Arnaud Rives, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2021, 27, 36, 9286-9291

DOI: 10.1002/chem.202100670

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanocages, Predictive Chemistry

Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization

Authors: Sílvia Escayola, Artur Brotons-Rufes, Naeimeh Bahri-Laleh, Francesco Ragone, Luigi Cavallo, Miquel Solà, Albert Poater

Theoretical Chemistry Accounts, 2021, 140, 5

DOI: 10.1007/s00214-021-02747-8

Keywords: Aromaticity, High-valent metal complexes, Organometallics, Reaction mechanisms

Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds**

Authors: Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova

Angewandte Chemie International Edition, 2021, 60, 18, 10255-10265

DOI: 10.1002/anie.202100261

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Zwitterionic Aromaticity on Azulene Extrapolated to carbo‐Azulene

Authors: Jordi Poater, Juliane Heitkämper, Albert Poater, Valérie Maraval, Remi Chauvin

European Journal of Organic Chemistry, 2021, 2021, 46, 6450-6458

DOI: 10.1002/ejoc.202101228

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Cage–···Cage– Interaction: Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials

Authors: Deshuang Tu, Jiaxin Li, Fangxiang Sun, Hong Yan, Jordi Poater, Miquel Solà

JACS Au, 2021, 1, 11, 2047-2057

DOI: 10.1021/jacsau.1c00348

Keywords: Aromaticity, Chemical bonding, Nanocages, Supramolecular chemistry

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes

Authors: Sílvia Escayola, Jordi Poater, Miguel Ramos, Jesús Antonio Luque‐Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater

Applied Organometallic Chemistry, 2021, 35, 10

DOI: 10.1002/aoc.6362

Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π‐Aromatic Circuits

Authors: Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Alvaro Muñoz‐Castro, Miquel Solà

Chemistry – A European Journal, 2021, 27, 2, 802-808

DOI: 10.1002/chem.202004322

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Fullerenes

Acenes and phenacenes in their lowest-lying triplet states. Does kinked remain more stable than straight?

Authors: Ricardo Pino-Rios, Rodrigo Báez-Grez, Miquel Solà

Physical Chemistry Chemical Physics, 2021, 23, 24, 13574-13582

DOI: 10.1039/d1cp01441b

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene

Authors: Sílvia Escayola, Albert Poater, Alvaro Muñoz-Castro, Miquel Solà

Chemical Communications, 2021, 57, 25, 3087-3090

DOI: 10.1039/d1cc00593f

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Supramolecular chemistry

2020

Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity

Authors: Albert Poater

The Journal of Physical Chemistry Letters, 2020, 11, 15, 6262-6265

DOI: 10.1021/acs.jpclett.0c01828

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Core carbo‐mer of an Extended Tetrathiafulvalene: Redox‐Controlled Reversible Conversion to a carbo‐Benzenic Dication

Authors: Dymytrii Listunov, Ole Hammerich, Irving Caballero‐Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José‐Luis Maldonado, Gabriel Ramos‐Ortiz, Mogens Brøndsted Nielsen, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2020, 26, 47, 10707-10711

DOI: 10.1002/chem.202001700

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums

Authors: Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin

The Journal of Organic Chemistry, 2020, 85, 11, 7452-7458

DOI: 10.1021/acs.joc.0c00847

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

The nido‐Cage⋅⋅⋅π Bond: A Non‐covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications

Authors: Deshuang Tu, Hong Yan, Jordi Poater, Miquel Solà

Angewandte Chemie International Edition, 2020, 59, 23, 9018-9025

DOI: 10.1002/anie.201915290

Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes

Authors: Jordi Poater, Clara Viñas, Ines Bennour, Sílvia Escayola, Miquel Solà, Francesc Teixidor

Journal of the American Chemical Society, 2020, 142, 20, 9396-9407

DOI: 10.1021/jacs.0c02228

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Nanocages, Organometallics

Iodane‐Guided ortho C−H Allylation

Authors: Wei W. Chen, Anton Cunillera, Dandan Chen, Sébastien Lethu, Albert López de Moragas, Jun Zhu, Miquel Solà, Ana B. Cuenca, Alexandr Shafir

Angewandte Chemie International Edition, 2020, 59, 45, 20201-20207

DOI: 10.1002/anie.202009369

Keywords: Aromaticity, Cycloaddition, Reaction mechanisms

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