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2021

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

Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

Authors: Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz

ChemPhysChem, 2020, 21, 18, 2112-2126

DOI: 10.1002/cphc.202000434

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization

Authors: Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater

Molecular Catalysis, 2020, 493, 111047

DOI: 10.1016/j.mcat.2020.111047

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

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

Arene vs. Alkene Substrates in Ru‐Catalyzed Olefin Metathesis: a DFT Investigation

Authors: Albert Poater, Massimo Christian D'Alterio, Giovanni Talarico, Remi Chauvin

European Journal of Organic Chemistry, 2020, 2020, 30, 4743-4749

DOI: 10.1002/ejoc.202000725

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

[Pd(NHC)(μ-Cl)Cl]2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd(I) Off-Cycle Products

Authors: Tongliang Zhou, Siyue Ma, Fady Nahra, Alan M.C. Obled, Albert Poater, Luigi Cavallo, Catherine S.J. Cazin, Steven P. Nolan, Michal Szostak

iScience, 2020, 23, 8, 101377

DOI: 10.1016/j.isci.2020.101377

Keywords: Catalysis, Chemical bonding, Cross-coupling reactions, Organometallics, Reaction mechanisms

Not Guilty on Every Count: The “Non‐Innocent” Nitrosyl Ligand in the Framework of IUPAC′s Oxidation‐State Formalism

Authors: Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Klüfers

Angewandte Chemie International Edition, 2020, 59, 30, 12381-12386

DOI: 10.1002/anie.202003122

Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy

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

MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition

Authors: Gerard Pareras, Davide Tiana, Albert Poater

Catalysts, 2020, 10, 6, 687

DOI: 10.3390/catal10060687

Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry

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

Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations

Authors: Abdul Rajjak Shaikh, Muhammad Ashraf, Turki AlMayef, Mohit Chawla, Albert Poater, Luigi Cavallo

Chemical Physics Letters, 2020, 745, 137239

DOI: 10.1016/j.cplett.2020.137239

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable catalysis

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

Authors: Miguel Ramos, Jordi Poater, Nery Villegas‐Escobar, Martí Gimferrer, Alejandro Toro‐Labbé, Luigi Cavallo, Albert Poater

European Journal of Inorganic Chemistry, 2020, 2020, 11-12, 1123-1134

DOI: 10.1002/ejic.201901220

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

Interaction of common cocatalysts in Ziegler–Natta‐catalyzed olefin polymerization

Authors: Mehrdad Fallah, Naeimeh Bahri‐Laleh, Khadijeh Didehban, Albert Poater

Applied Organometallic Chemistry, 2020, 34, 2

DOI: 10.1002/aoc.5333

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

Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes

Authors: Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà

Chemistry – A European Journal, 2020, 26, 57, 12964-12971

DOI: 10.1002/chem.202001830

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

Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes

Authors: Martí Gimferrer, Massimo Christian D’Alterio, Giovanni Talarico, Yasunori Minami, Tamejiro Hiyama, Albert Poater

The Journal of Organic Chemistry, 2020, 85, 19, 12262-12269

DOI: 10.1021/acs.joc.0c01503

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

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

Authors: Martí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T. Bell, Pedro Salvador, Martin Head-Gordon

Inorganic Chemistry, 2020, 59, 20, 15410-15420

DOI: 10.1021/acs.inorgchem.0c02405

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis

Bond orders in metalloporphyrins

Authors: Marcel Swart

Theoretical Chemistry Accounts, 2020, 139, 10

DOI: 10.1007/s00214-020-02667-z

Keywords: Chemical bonding, Computational chemistry, Method development, Molecular similarity

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