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Results: 150

Mireia Rovira, Lucie Jašíková, Erik Andris, Ferran Acuña-Parés, Marta Soler, Imma Güell, Ming-Zheng Wang, Laura Gomez, Josep M. Luis, Jana Roithová, Xavi Ribas
Cu^I/Cu^III prototypical organometallic mechanism for the deactivation of an active pincer-like Cu^{I catalyst in Ullmann-type couplings}
Chem. Commun., 2017, 53, 8786-8789
DOI: 10.1039/C7CC04491G

Mireia Rovira, Steven Roldán-Gómez, Vlad Martin-Diaconescu, Christopher J. Whiteoak, Anna Company, Josep M. Luis, Xavi Ribas
Trifluoromethylation of a well-defined square planar aryl-Ni(II) complex involving Ni(III)/CF3· and Ni(IV)-CF3 intermediate species
Chem. Eur. J., 2017, 23, 11662-11668
DOI: 10.1002/chem.201702168

Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna
The key role of aromaticity in the structure and reactivity of C₆₀ and endohedral metallofullerenes
Inorg. Chim. Acta, 2017, 468, 38-48
DOI: 10.1016/j.ica.2017.07.044
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Oriol Planas, Steven Roldán-Gómez, Vlad Martin-Diaconescu, Teodor Parella, Josep M. Luis, Anna Company, Xavi Ribas
Carboxylate-Assisted Formation of Aryl-Co(III) Masked-Carbenes in Cobalt-Catalyzed C-H Functionalization with Diazo Esters
J. Am. Chem. Soc., 2017, 139, 14649-14655
DOI: 10.1021/jacs.7b07880

Miquel Torrent-Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis
Relevance of the DFT method to study expanded porphyrins with different topologies
J. Comput. Chem., 2017, 38, 2819-2828
DOI: 10.1002/jcc.25074
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Density Functional Theory

Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Hui-Min He, Ying Li, Hui Yang, Dan Yu, Si-Yi Li, Di Wu, Jian-Hua Hou, Rong-Lin Zhong, Zhong-Jun Zhou, Feng-Long Gu, Josep M. Luis, Zhi-Ru Li
Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair
J. Phys. Chem. C, 2017, 121, 958-968
DOI: 10.1021/acs.jpcc.6b11919

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259K
OpenAccess: –
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

Marc Garcia-Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen, Miquel Solà
The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2016, 55, 2374-2377
DOI: 10.1002/anie.201509057

Ana Conde, Gerard Sabenya, Mònica Rodríguez, Verònica Postils, Josep M. Luis, M. Mar Díaz-Requejo, Miquel Costas, Pedro J. Pérez
Iron and Manganese Catalysts for the Selective Functionalization of Arene C(sp² )−H Bonds by Carbene Insertion
Angew. Chem. Int. Ed., 2016, 55, 6530–6534
DOI: 10.1002/anie.201601750