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2020

Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

Authors: Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador

Molecules, 2020, 25, 1, 234

DOI: 10.3390/molecules25010234

Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

Authors: Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Chemical Communications, 2020, 56, 81, 12146-12149

DOI: 10.1039/d0cc04995f

Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

All-metal Baird aromaticity

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

Chemical Communications, 2020, 56, 83, 12522-12525

DOI: 10.1039/d0cc05586g

Keywords: Aromaticity, Chemical bonding, Excited states, Organometallics

Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity

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

RSC Advances, 2020, 10, 39, 23350-23358

DOI: 10.1039/d0ra04585c

Keywords: Aromaticity, Chemical bonding, Supramolecular chemistry

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

Authors: Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà

Physical Chemistry Chemical Physics, 2020, 22, 21, 12245-12259

DOI: 10.1039/d0cp01844a

Keywords: Aromaticity, Chemical bonding, Electron delocalization

Coordinative chain transfer polymerization of 1-decene in the presence of a Ti-based diamine bis(phenolate) catalyst: a sustainable approach to produce low viscosity PAOs

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

Green Chemistry, 2020, 22, 14, 4617-4626

DOI: 10.1039/d0gc00439a

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

2019

M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)‐Oxyl and Cobalt(III)‐Oxo Complexes

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Martin Srnec, Mònica Rodríguez, Miquel Costas, Jana Roithová

Angewandte Chemie International Edition, 2019, 58, 28, 9619-9624

DOI: 10.1002/anie.201904546

Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Authors: Miquel Solà

WIREs Computational Molecular Science, 2019, 9, 4

DOI: 10.1002/wcms.1404

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

Authors: Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà

ACS Omega, 2019, 4, 6, 10845-10853

DOI: 10.1021/acsomega.9b00916

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

Authors: Josene Toldo, Ouissam El Bakouri, Miquel Solà, Per‐Ola Norrby, Henrik Ottosson

ChemPlusChem, 2019, 84, 6, 712-721

DOI: 10.1002/cplu.201900066

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States

Authors: Stepan Stepanović, Matija Zlatar, Marcel Swart, Maja Gruden

Journal of Chemical Information and Modeling, 2019, 59, 5, 1806-1810

DOI: 10.1021/acs.jcim.8b00870

Keywords: Chemical bonding, Computational chemistry, Spin states, Supramolecular chemistry

Iterative Atomic Charge Partitioning of Valence Electron Density

Authors: Sergei F. Vyboishchikov, Alexander A. Voityuk

Journal of Computational Chemistry, 2019, 40, 7, 875-884

DOI: 10.1002/jcc.25771

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?

Authors: Dariusz W. Szczepanik, Miquel Solà

ChemistryOpen, 2019, 8, 2, 219-227

DOI: 10.1002/open.201900014

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups—The Importance of Topology

Authors: Gerard Pareras, Dariusz W. Szczepanik, Miquel Duran, Miquel Solà, Sílvia Simon

The Journal of Organic Chemistry, 2019, 84, 23, 15538-15548

DOI: 10.1021/acs.joc.9b02526

Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

Nine questions on energy decomposition analysis

Authors: Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó‐Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras‐García, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar‐Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos‐Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie‐Laure Zins

Journal of Computational Chemistry, 2019, 40, 26, 2248-2283

DOI: 10.1002/jcc.26003

Keywords: Chemical bonding, Computational chemistry, Method development

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

Authors: Abril C. Castro, Heike Fliegl, Michele Cascella, Trygve Helgaker, Michal Repisky, Stanislav Komorovsky, María Ángeles Medrano, Adoración G. Quiroga, Marcel Swart

Dalton Transactions, 2019, 48, 23, 8076-8083

DOI: 10.1039/c9dt00570f

Keywords: Chemical bonding, Computational chemistry, Spectroscopy

Open-shell jellium aromaticity in metal clusters

Authors: Jordi Poater, Miquel Solà

Chemical Communications, 2019, 55, 39, 5559-5562

DOI: 10.1039/c9cc02067e

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

Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene

Authors: Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé

Physical Chemistry Chemical Physics, 2019, 21, 9, 5039-5048

DOI: 10.1039/c8cp07626j

Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts

Authors: Yannick D. Bidal, César A. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

Dalton Transactions, 2019, 48, 30, 11326-11337

DOI: 10.1039/c9dt01811e

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

Synthesis of well-defined yttrium-based Lewis acids by capturing a reaction intermediate and catalytic application for cycloaddition of CO2 to epoxides under atmospheric pressure

Authors: Ounjit Sodpiban, Silvano Del Gobbo, Samir Barman, Vatcharaporn Aomchad, Pinit Kidkhunthod, Samy Ould-Chikh, Albert Poater, Valerio D'Elia, Jean-Marie Basset

Catalysis Science & Technology, 2019, 9, 21, 6152-6165

DOI: 10.1039/c9cy01642b

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

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