Yago García-Rodeja and Israel Fernández (Univ. Complutense de Madrid), Miquel Solà from the Institute of Computational Chemistry and Catalysis (IQCC) and F. Matthias Bickelhaupt from the Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) in the Vrije Universiteit Amsterdam (usual collaborator of the IQCC) have studied the influence of the encapsulation of
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Today a paper was published by Abril Castro, Marcel Swart and Célia Fonseca Guerra on the “Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A-T and A-U Base Pairs” in Phys. Chem. Chem. Phys. 2017, 19, 13496-13502: In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and
Density functional theory (DFT) calculations have been used to describe the first turnover of an olefin metathesis reaction calling for a new in silico family of homogenous Ru-based catalysts bearing a phosphine–phosphonium ylide ligand, with ethylene as a substrate. Equal to conventional Ru-based catalysts bearing an N-heterocyclic carbene (NHC) ligand, the activation of these congeners
Today a new paper was published in Adv. Synth. Catal. on enantioselective cascade cyclopropanation reactions catalyzed by rhodium(I), through the asymmetric synthesis of vinylcyclopropanes. Ò. Torres, A. Roglans, and A. Pla-Quintana “An Enantioselective Cascade Cyclopropanation Reaction Catalyzed by Rhodium(I): Asymmetric Synthesis of Vinylcyclopropanes” Adv. Synth. Catal. 2016, 358, 3512-3516 DOI: 10.1002/adsc.201600789 It also featured on the
Achieving high selectivity among different nucleophiles has been a hard nut to crack in Cu-catalyzed Ullmann C–O and C–N couplings. The cover art of the Journal of Organic Chemistry illustrates that a precise selection of the auxiliary ligand is the key to achieving orthogonal selectivities in the arylation of mixed nucleophiles. In a similar manner,
Jordi Poater (ICREA Research Professor at Univ. Barcelona, ex-IQCC member), Miquel Solà from the Institute of Computational Chemistry and Catalysis (IQCC) and Clara Viñas and Francesc Teixidor from the Institute of Materials Science of Barcelona (CSIC, ICMAB) have shown that aromatic closo boron hydride clusters can be categorized into different series, according to the n value of the Hückel
A themed PCCP issue with a collection of articles on “Electron delocalization and aromaticity: Celebrating the 150th Anniversary of the Kekulé Benzene Structure” has been edited by Prof. Dr. Gabriel Merino from CINVESTAT (Mérida) and Miquel Solà from the Institute of Computational Chemistry and Catalysis (IQCC). These researchers have written the corresponding editorial and designed
A tutorial review on the use of allenes in transition metal catalyzed cyclodadditions has been recently published in Chemical Society Reviews by three members of the IQCC. The work –authored by Agustí Lledó, Anna Pla-Quintana and Anna Roglans– has been highlighted on the inside front cover of the April 21st issue.
Today a new paper was published in Eur. J. Inorg. Chem. on the mechanism of CO2 fixation by Ir-X bonds. S.V.C. Vummaleti, G. Talarico, S.P. Nolan, L. Cavallo, and A. Poater “Mechanism of CO2 Fixation by IrI -X Bonds (X = OH, OR, N, C)” Eur. J. Inorg. Chem. 2015, 2015, 4653-4657 DOI: 10.1002/ejic.201500905 It
Today a new paper was published in ChemistryOpen on phosphanylthiolato platinum(II) complexes. J. Duran, A. Polo, J. Real, J. Benet-Buchholz, M. Solà, and A. Poater “Structural Preferences in Phosphanylthiolato Platinum(II) Complexes” ChemistryOpen 2016, 5, 51-59 DOI: 10.1002/open.201500136 It was a collaboration of Albert Poater and Miquel Solà with Prof. Polo, and featured on the cover of