News

IQCC Council approves new Principal Investigators

This morning at the IQCC Council meeting we approved the recognition of the following three researchers as Principal Investigator of the institute: Ferran Feixas Josep Maria Luis Pedro Salvador In the coming days this new situation will be reflected on the website. Congratulations, we’re looking forward to hearing a lot from you!

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PhD defense Mònica Rodriguez

Next Friday (27th of September, 11.00h, Aula Magna, Facultat de Ciències) will take place the defense of the doctoral thesis of Mònica Rodriguez titled “First row transition metal carbenes: from supporting ligands to organic reactive fragments” supervised by Dr Miquel Costas and Dr. Alberto Hernán-Gómez from IQCC. We wish her good luck and all the

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Jun Wang, new Marie Curie fellow at IQCC

Dr. Jun Wang has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC) with a Marie Sklodowska-Curie IF fellowship. Dr. Wang did his PhD in Shandong University on studies on the related properties of negative dissociation energy state associated with the DNA hole migration under the supervision of Prof. Yuxiang

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New Beatriu de Pinós, Marc Garcia-Borràs

Dr. Marc Garcia-Borràs has been selected as Beatriu de Pinós researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the CompBioLab group of Prof. Sílvia Osuna.  Dr. Garcia-Borràs did his PhD in 2015 at the University of Girona under the supervision of Prof. Miquel Solà and Dr. Josep M. Luis. During his doctoral studies

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Organic Letters cover on synthesis of polycyclic hereocycles

A novel methodology to transform bisallenes into a variety of polycyclic derivatives employing rhodium(I) catalysis has been developed. This transformation encompasses an intramolecular Rh-catalyzed cycloisomerization of bisallenes 1 to deliver a reactive cycloheptadiene, which concomitantly undergoes a regioselective [4 + 2] cycloaddition with alkenes. A complete mechanistic study of this transformation has been undertaken including

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Verònica Postils wins RSEQ prize for best paper 2018 in Computational Chemistry

Former member Verònica Postils has been awarded best paper 2018 in Computational Chemistry prize given by the Computational Chemistry Group (GEQC) of the Spanish Royal Society of Chemistry (Real Sociedad Española de Química, RSEQ).  She has received the award for her paper “An Objective Alternative to IUPAC’s Approach to Assign Oxidation States”. Verònica Postils, Carlos Delgado-Alonso,

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Miquel Solà elected Honorary Member of Polish Chemical Society

On the opening ceremony of the 62nd Annual Meeting of the Polish Chemical Society, organized on 2–6 September 2019, in Warsaw, IQCC researcher Miquel Solà was distinguished as Honorary Member of the Polish Chemical Society “for his outstanding scientific achievements and services for the Society“. The distinction has been delivered to Prof. Solà by Prof. Jerzy B?a?ejowski,

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Computer-aided design of chemical catalysts and enzymes

Making chemical reactions faster or more selective can be achieved by catalysts, which can be biomolecular enzymes or transition-metal molecules. Engineering these catalysts to provide specific functionality on demand has been a long-term dream by many chemists. In a recent contribution by a team of researchers from Girona, Italy and Saudi Arabia, this dream has

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Spectroscopy and reactivity of Fe(IV) and Fe(V) species with one ligand

This work directly compares the spectroscopic and reactivity properties of an oxoiron(IV) and an oxoiron(V) complex that are supported by the same neutral tetradentate N-based PyNMe3 ligand. A complete spectroscopic characterization of the oxoiron(IV) species (2) reveals that this compound exists as a mixture of two isomers. The reactivity of the thermodynamically more stable oxoiron(IV)

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Octahedral iron(IV)–tosylimido complexes exhibiting single electron-oxidation reactivity

High valent iron species are very reactive molecules involved in oxidation reactions of relevance to biology and chemical synthesis. Herein we describe iron(IV)–tosylimido complexes [FeIV(NTs)(MePy2tacn)](OTf)2 (1(IV) NTs) and [FeIV(NTs)(Me2(CHPy2)tacn)](OTf)2 (2(IV) NTs), (MePy2tacn = N-methyl-N,N-bis(2-picolyl)-1,4,7-triazacyclononane, and Me2(CHPy2)tacn = 1-(di(2-pyridyl)methyl)-4,7-dimethyl-1,4,7-triazacyclononane, Ts = Tosyl). 1(IV) NTs and 2(IV) NTs are rare examples of octahedral iron(IV)–imido complexes and are isoelectronic analogues of the recently described iron(IV)–oxo

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