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Results: 36

Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Well-Defined Phosphine-Free Iron-CatalyzedN -Ethylation andN -Methylation of Amines with Ethanol and Methanol
Org. Lett., 2018, 20, 5985-5990
DOI: 10.1021/acs.orglett.8b02080
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Lluís Blancafort, Quan-Song Li, Annapaola Migani, Xing-Liang Peng, Ze-Sheng Li
Theoretical study of non-Hammett vs Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Phys. Chem. Chem. Phys., 2018, 20, 1181-1188
DOI: 10.1039/C7CP07281C
Keywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis

Yago García-Rodeja, Miquel Solà, Israel Fernández
Influence of the charge on the reactivity of azafullerenes
Phys. Chem. Chem. Phys., 2018, 20, 28011-28018
DOI: 10.1039/C8CP06031B
Keywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Barbara Ticconi, Arianna Colcerasa, Stefano Di Stefano, Osvaldo Lanzalunga, Andrea Lapi, Marco Mazzonna, Giorgio Olivo
Oxidative functionalization of aliphatic and aromatic amino acid derivatives with H2 O2 catalyzed by a nonheme imine based iron complex
RSC Adv., 2018, 8, 19144-19151
DOI: 10.1039/C8RA02879F
Keywords: Catalysis, Electron and energy transfer, High-valent metal complexes, Oxidation, Reaction mechanisms

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