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Results: 25

Hong Yan, Deshuang Tu, Jordi Poater, Miquel Solà
The nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applicationst
Angew. Chem. Int. Ed., 2020, 59, 9018-9025
DOI: 10.1002/anie.201915290
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater
Understanding the performance of a bisphosphonate Ru water oxidation catalyst
Dalton Trans., 2020, 49, 14052-14060
DOI: 10.1039/d0dt02253e
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Miquel Solà, Albert Poater
Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts
Inorg. Chem., 2020, 59, 9374-9383
DOI: 10.1021/acs.inorgchem.0c01252
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Jordi Poater, Miquel Solà
Open-shell jellium aromaticity in metal clusters
Chem. Commun., 2019, 55, 5559-5562
DOI: 10.1039/C9CC02067E
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(i ) complexes and their isolobal imidazolium precursors
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844g
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C₆₀ and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626j
Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean-Marie Basset
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N₂ -into-NH₃
Angew. Chem. Int. Ed., 2018, 57, 15812-15816
DOI: 10.1002/anie.201810409
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin
Carbo -biphenyls andCarbo -terphenyls: Oligo(phenylene ethynylene) RingCarbo -mers
Angew. Chem. Int. Ed., 2018, 57, 5640-5644
DOI: 10.1002/anie.201713411
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry