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Results: 94

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

Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

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
Keywords: Chemical bonding, Method development, Organometallics, Real-space analysis

Anna Pla-Quintana, Anna Roglans
Chiral induction in [2+2+2] cycloaddition reactions
Asian J. Org. Chem., 2018, 7, 1706-1718
DOI: 10.1002/ajoc.201800291
Keywords: Cycloaddition, Organometallics

Maria Voccia, Steven P. Nolan, Luigi Cavallo, Albert Poater
The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein J. Org. Chem., 2018, 14, 2956-2963
DOI: 10.3762/bjoc.14.275
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson
Insights into mechanism and selectivity in ruthenium(ii )-catalysedortho -arylation reactions directed by Lewis basic groups
Catal. Sci. Technol., 2018, 8, 3174-3182
DOI: 10.1039/c8cy00592c
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Oscar F. González-Belman, J. Oscar C. Jiménez-Halla, Fady Nahra, Catherine S. J. Cazin, Albert Poater
The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene
Catal. Sci. Technol., 2018, 8, 3638-3648
DOI: 10.1039/c8cy00510a
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont
Au(i )-Catalyzed hydroarylation of alkenes withN ,N -dialkylanilines: a dual gold catalysis concept
Catal. Sci. Technol., 2018, 8, 6486-6492
DOI: 10.1039/c8cy01309h
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

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

Raju Dey, Janet Mohandas, Manoja Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset
Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex
Catalysts, 2018, 8, 507-
DOI: 10.3390/catal8110507
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms