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2018

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

Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules

Authors: Jordi Poater, Martí Gimferrer, Albert Poater

Inorganic Chemistry, 2018, 57, 12, 6981-6990

DOI: 10.1021/acs.inorgchem.8b00670

Keywords: Confined space, Density Functional Theory, Nanocages, Predictive Chemistry, Supramolecular chemistry

Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

Authors: Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis

ACS Catalysis, 2018, 8, 5, 4313-4322

DOI: 10.1021/acscatal.7b03935

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable catalysis

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

Carbo‐biphenyls and Carbo‐terphenyls: Oligo(phenylene ethynylene) Ring Carbo‐mers

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

Angewandte Chemie International Edition, 2018, 57, 20, 5640-5644

DOI: 10.1002/anie.201713411

Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

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

Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism

Authors: Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni

ACS Catalysis, 2018, 8, 4, 2944-2958

DOI: 10.1021/acscatal.7b03559

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Acid‐Triggered O−O Bond Heterolysis of a Nonheme FeIII(OOH) Species for the Stereospecific Hydroxylation of Strong C−H Bonds

Authors: Joan Serrano‐Plana, Ferran Acuña‐Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin‐Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company

Chemistry – A European Journal, 2018, 24, 20, 5331-5340

DOI: 10.1002/chem.201704851

Keywords: Computational chemistry, Density Functional Theory, Oxidation, Reaction mechanisms, Spectroscopy

Detection of Indistinct Fe−N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová

Chemistry – A European Journal, 2018, 24, 20, 5078-5081

DOI: 10.1002/chem.201705307

Keywords: Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Iron‐Catalyzed Chemoselective Reduction of α,β‐Unsaturated Ketones

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean‐Luc Renaud

Chemistry – A European Journal, 2018, 24, 22, 5770-5774

DOI: 10.1002/chem.201800995

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

Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes

Authors: Yago García-Rodeja, Miquel Solà, Israel Fernández

The Journal of Organic Chemistry, 2018, 83, 6, 3285-3292

DOI: 10.1021/acs.joc.8b00218

Keywords: Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

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

Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups

Authors: Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2018, 140, 48, 16625-16634

DOI: 10.1021/jacs.8b08748

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Single‐Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3

Authors: Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean‐Marie Basset

Angewandte Chemie International Edition, 2018, 57, 48, 15812-15816

DOI: 10.1002/anie.201810409

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

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

Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex

Authors: Raju Dey, Janet C. Mohandas, Manoja K. Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset

Catalysts, 2018, 8, 11, 507

DOI: 10.3390/catal8110507

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency

Authors: Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, Sandeep K. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, Wesley R. Browne

ACS Catalysis, 2018, 8, 10, 9665-9674

DOI: 10.1021/acscatal.8b02326

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Well-Defined Phosphine-Free Iron-Catalyzed N-Ethylation and N-Methylation of Amines with Ethanol and Methanol

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2018, 20, 19, 5985-5990

DOI: 10.1021/acs.orglett.8b02080

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

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