Results: 347
Arnau Call, Marco Cianfanelli, Pau Besalú-Sala, Giorgio Olivo, Andrea Palone, Laia Vicens, Xavi Ribas, JosepM. Luis, Massimo Bietti, Miquel Costas
Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C–H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification
J. Am. Chem. Soc., 2022, 144, 19542-19558
DOI: 10.1021/jacs.2c08620Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis
Carla Calvó-Tusell, Miguel A. Maria-Solano, Sílvia Osuna, Ferran Feixas
Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase
J. Am. Chem. Soc., 2022, 144, 7146-7159
DOI: 10.1021/jacs.1c12629Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
Marco Galeotti, Laia Vicens, Michela Salamone, Miquel Costas, Massimo Bietti
Resolving Oxygenation Pathways in Manganese-Catalyzed C(sp3 )–H Functionalization via Radical and Cationic Intermediates
J. Am. Chem. Soc., 2022, 144, 7391-7401
DOI: 10.1021/jacs.2c01466Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis
Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, Frank W. Heinemann, Dajana M. Momper, Christopher W.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, 144, 8897-8901
DOI: 10.1021/jacs.2c02818Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy
Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh
Molecular modelling aided catalyst design for PAO oils hydrofinishing
J. Mol. Liq., 2022, 352, 118675
DOI: 10.1016/j.molliq.2022.118675Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Wuttichai Natongchai, Sergio Posada-Pérez, Chalida Phungpanya, JesúsAntonio Luque-Urrutia, Miquel Solà, Valerio D’Elia, Albert Poater
Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO2 to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theore
J. Org. Chem., 2022, 87, 2873-2886
DOI: 10.1021/acs.joc.1c02770Keywords: Catalysis, Chemical bonding, Cycloaddition
Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes
J. Org. Chem., 2022, 87, 5279–5286
DOI: 10.1021/acs.joc.2c00065Keywords: Catalysis, Cycloaddition, Density Functional Theory
Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
J. Org. Chem., 2022, 87, 6115-6136
DOI: 10.1021/acs.joc.2c00380Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies
J. Polym. Res., 2022, 29, 197
DOI: 10.1007/s10965-022-03050-1Keywords: Catalysis, Density Functional Theory
Arash Shams, Mohammadreza Mehdizadeh, HamidReza Teimoury, Mehrsa Emami, SeyedAmin Mirmohammadi, Samahe Sadjadi, Eduard Bardají, Albert Poater, Naeimeh Bahri-Laleh
Effect of the pore architecture of Ziegler-Natta catalyst on its behavior in propylene/1-hexene copolymerization
Journal of Industrial and Engineering Chemistry, 2022, 116, 359-370
DOI: 10.1016/j.jiec.2022.09.026Keywords: Catalysis, Organometallics, Sustainable Catalysis