The synthesis and characterization of a covalent all?fullerene C60?Lu3N@Ih?C80 electron donor–acceptor conjugate has been realized by sequential 1,3?dipolar cycloaddition reactions of azomethine ylides on Lu3N@Ih?C80 and C60. To the best of our knowledge, this is the first time that two fullerenes behaving as both electron donor (Lu3N@Ih?C80) and acceptor (C60) are forming an electroactive dumbbell.
Institut de Química Computacional i Catàlisi
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A group of chemists from the Euskal Herriko Unibertsitatea (UPV/EHU) and the Donostia International Physics Center (DIPC) lead by Dr. Eduard Matito (ex-member IQCC) together with the IQCC members Mauricio Rodríguez-Mayorga (now in ETH Zurich, Switzerland) and Dr. Miquel Solà, have studied the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets.
Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, and Miquel Solà, members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis, have developed a synthetic method to generate open-cage fullerenes in a catalytic process. The Rh(I) catalyst employed is able to promote not only the [2+2+2] cycloaddition reaction but also the subsequent
Today a mini-review on bimolecular nucleophilic substitution (SN2) reactions was published in ChemPhysChem, by Trevor Hamlin, Marcel Swart and Matthias Bickelhaupt. It describes the dependence of the energy profile on the nucleophile, leaving group, central atom, substituents, and solvent: The reaction potential energy surface (PES), and thus the mechanism of bimolecular nucleophilic substitution (SN2), depends profoundly on
A group of chemists from the Universidad Complutense de Madrid lead by Prof. Nazario Martín together with the IQCC members Ouissam El Bakouri (ex-member of the IQCC, now in Uppsala), Miquel Solà, and Marc Garcia-Borràs (ex-member of the IQCC, now in UCLA) have studied the regioselectivity of the Diels-Alder reaction to C60in the singlet ground
Enzymes exist as ensembles of conformations that are important for function. Tuning these populations of conformational states through mutation enables evolution toward novel activity. In the paper published in ACS Catalysis, Adrian Romero-Rivera, Marc Garcia-Borràs, and Sílvia Osuna describe a “shortest path map” tool based on inter-residue correlations along microsecond-scale MD simulations that is able
A group of chemists from the Universidad Complutense de Madrid lead by Prof. Nazario Martín and from the University of Southampton lead by Prof. Richard J. Whitby together with the IQCC members Sílvia Osuna, Miquel Solà, and Marc Garcia-Borràs (ex-member of the IQCC, now in UCLA) have reported the first chemical modification on the endohedral
Today Teresa Corona and Anna Company reported in Anales de Química on metal-imido species, including the Cover picture by them. The corresponding paper (in Spanish) can be found here: Teresa Corona Prieto, Anna Company Casadevall “Especies metal-imido de alta valencia con metales tardíos de la primera serie de transición” An. Quím. 2017, 162-169
Today a new paper was published in Angew. Chem. Int. Ed. on the oxidation catalysis of a highly reactive oxoiron(IV) complex. I. Monte?Pérez, X. Engelmann, Y. Lee, M. Yoo, E. Kumaran, E.R. Farquhar, E. Bill, J. England, W. Nam, M. Swart, and K. Ray “A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand”
Today a paper was published by Agustí Lledó, Anna Roglans and Miquel Solà on “A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst”. It is accompanied by the Cover picture. A. Artigas, A. Lledó, A. Pla-Quintana, A. Roglans, and M. Solà “A Computational Study of the Intermolecular [2+2+2]