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2019

Quantifying electronic similarities between NHC–gold(i) complexes and their isolobal imidazolium precursors

Authors: Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo

Physical Chemistry Chemical Physics, 2019, 21, 28, 15615-15622

DOI: 10.1039/c9cp02844g

Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

2018

Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

Authors: Ouissam El Bakouri, Verònica Postils, Marc Garcia‐Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà

Chemistry – A European Journal, 2018, 24, 39, 9853-9859

DOI: 10.1002/chem.201800878

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

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Authors: Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt

ChemPhysChem, 2018, 19, 11, 1315-1330

DOI: 10.1002/cphc.201701363

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization

Authors: Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater

Catalysts, 2018, 8, 6, 224

DOI: 10.3390/catal8060224

Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms

Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes

Authors: Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater

Organometallics, 2018, 37, 9, 1456-1461

DOI: 10.1021/acs.organomet.8b00102

Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Rotating Iron and Titanium Sandwich Complexes

Authors: Filip Vlahovic, Maja Gruden, Marcel Swart

Chemistry – A European Journal, 2018, 24, 20, 5070-5073

DOI: 10.1002/chem.201704829

Keywords: Chemical bonding, Density Functional Theory, Organometallics

Tuning the Strength of the Resonance-Assisted Hydrogen Bond ino-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1

Authors: Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia Simon

The Journal of Physical Chemistry A, 2018, 122, 8, 2279-2287

DOI: 10.1021/acs.jpca.7b12066

Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Electron-Pair Distribution in Chemical Bond Formation

Authors: M. Rodríguez-Mayorga, M. Via-Nadal, M. Solà, J. M. Ugalde, X. Lopez, E. Matito

The Journal of Physical Chemistry A, 2018, 122, 7, 1916-1923

DOI: 10.1021/acs.jpca.7b12556

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development

Reliable charge assessment on encapsulated fragment for endohedral systems

Authors: A. J. Stasyuk, M. Solà, A. A. Voityuk

Scientific Reports, 2018, 8, 1

DOI: 10.1038/s41598-018-21240-0

Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages

Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity

Authors: Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater

Journal of Colloid and Interface Science, 2018, 531, 421-432

DOI: 10.1016/j.jcis.2018.07.039

Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Authors: Jordi Poater, Miquel Duran, Miquel Solà

Frontiers in Chemistry, 2018, 6

DOI: 10.3389/fchem.2018.00561

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

Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Mayank Puri, Miquel Costas, Lawrence Que, Jana Roithová

Journal of the American Chemical Society, 2018, 140, 43, 14391-14400

DOI: 10.1021/jacs.8b08950

Keywords: Chemical bonding, High-valent metal complexes, Metalloproteins, Oxidation, Reaction mechanisms

A simple model for calculating atomic charges in molecules

Authors: Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2018, 20, 36, 23328-23337

DOI: 10.1039/c8cp03764g

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

The electronic structure and stability of germanium tubes Ge30H12and Ge33H12

Authors: Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho Nguyen

Physical Chemistry Chemical Physics, 2018, 20, 36, 23467-23479

DOI: 10.1039/c8cp03737j

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

Aromaticity of acenes: the model of migrating π-circuits

Authors: Dariusz W. Szczepanik, Miquel Solà, Tadeusz M. Krygowski, Halina Szatylowicz, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch

Physical Chemistry Chemical Physics, 2018, 20, 19, 13430-13436

DOI: 10.1039/c8cp01108g

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

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties

Authors: Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics, 2018, 20, 11, 7676-7685

DOI: 10.1039/c7cp07656h

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

2017

The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts

Authors: Jesús A. Luque-Urrutia, Albert Poater

Inorganic Chemistry, 2017, 56, 23, 14383-14387

DOI: 10.1021/acs.inorgchem.7b02630

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

Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand

Authors: Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

ACS Catalysis, 2017, 7, 12, 8176-8183

DOI: 10.1021/acscatal.7b02737

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

The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

Authors: Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna

Inorganica Chimica Acta, 2017, 468, 38-48

DOI: 10.1016/j.ica.2017.07.044

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

Authors: Abril C. Castro, Marcel Swart, Célia Fonseca Guerra

Physical Chemistry Chemical Physics, 2017, 19, 21, 13496-13502

DOI: 10.1039/c7cp00397h

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

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