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Results: 16

Verònica Postils, Carlos Delgado-Alonso, Josep M. Luis, Pedro Salvador
An Objective Alternative to IUPAC’s Approach to Assign Oxidation States
Angew. Chem. Int. Ed., 2018, 57, 10525-10529
DOI: 10.1002/anie.201802745
OpenAccess: –
Keywords: Chemical bonding, Method development, Organometallics, Real-space analysis

Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater
Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization
Catalysts, 2018, 8, 224-
DOI: 10.3390/catal8060224
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms

Filip Vlahovic, Maja Gruden, Marcel Swart
Rotating Iron and Titanium Sandwich Complexes
Chem. Eur. J., 2018, 24, 5070-5073
DOI: 10.1002/chem.201704829
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory, Organometallics

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
ChemPhysChem, 2018, 19, 1315
DOI: 10.1002/cphc.201701363
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, 561
DOI: 10.3389/fchem.2018.00561
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Erik Andris, Rafael Navrátil, Juraj Jašík, Mayank Puri, Miquel Costas, Lawrence Que, Jana Roithová
Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond
J. Am. Chem. Soc., 2018, 140, 14391-14400
DOI: 10.1021/jacs.8b08950
OpenAccess: –
Keywords: Chemical bonding, High-valent metal complexes, Metalloproteins, Oxidation, Reaction mechanisms

Mauricio Rodríguez-Mayorga, Mireia Via-Nadal, Miquel Solà, Jesus M. Ugalde, Xabier Lopez, Eduard Matito
Electron-Pair Distribution in Chemical Bond Formation
J. Phys. Chem. A, 2018, 122, 1916–1923
DOI: 10.1021/acs.jpca.7b12556
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development

Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia Simon
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
J. Phys. Chem. A, 2018, 122, 2279–2287
DOI: 10.1021/acs.jpca.7b12066
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater
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
Journal of Colloid and Interface Science, 2018, 531, 421-432
DOI: 10.1016/j.jcis.2018.07.039
OpenAccess: –
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry