High-spin (S=2) oxoiron(IV) species act as reactive intermediates in the catalytic cycle of nonheme iron oxygenases. The few available synthetic S=2 Fe(IV)=O complexes known to date are often limited to trigonal bipyramidal and very rarely to octahedral geometries. Herein, Marcel Swart and co-workers describe the generation and characterization of an S=2 pseudotetrahedral Fe(IV)=O complex 2
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The 3D shape and the resulting physicochemical properties of double-helical DNA/RNA structures are determined not only by individual nucleobases, but also by their additive intermolecular interactions. Energetic contribution from aromatic pi-pi stacking to the stabilization of DNA/RNA is not small and sometimes even comparable to that from H-bonding. The basis of the stacking interactions lies
Next Wednesday (3rd of December, 15.00h, virtual) will take place the defense of the doctoral thesis of Valeria Dantignana titled “Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species” supervised by Miquel Costas and Anna Company from IQCC. Those that you wish to follow the
alpha-Amino acids are considered a valuable class of natural products that are employed as building blocks in biological and chemical synthesis. However, only a limited number of natural amino acids are available. Nowadays, and due to their widespread application in diagnosis, proteomics, drug delivery and catalysis, there is an increasing demand for the development of
Recently, in collaboration with Matthias Bickelhaupt and co-workers from the VU University Amsterdam, a new paper was published by Marcel Swart on the competition between bimolecular substitution vs. elimination pathways. Model systems of X(-) and C2H5Y (X,Y = F, Cl, Br, I, At) were used to explore the nucleophilicity and protophilicity, at the ZORA-OLYP/TZ2P level
S’apropa la Nit de la Recerca que com cada any està plena d’activitats. Des de Institut de Química Computacional i Catàlisi (IQCC) (@IQCCUdG http://iqcc.udg.edu/) de la Universitat de Girona (@univgirona) hem organitzat l’activitat “Què fa un investigador a l’IQCC?” adreçada a estudiants de batxillerat. El proper 27 de Novembre de 12h a 13h, de manera
Next Thursday, 26 november, 15.30-17.30h, will take place the Autumn edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum provides the opportunity for young researchers (and more advanced researchers) to present their work to a wide audience. This will lead to better knowledge of the work that
Dr. Marco Bortoli has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Bortoli did his PhD in Università degli Studi di Padova and Vrije Universiteit Amsterdam on the role of selenium in glutathione peroxidase: insights from molecular modeling under the supervision of Prof. F. Matthias Bickelhaupt and Prof.
Dr. Hugo Valdés has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC) with a CONACyT and Beatriu de Pinós fellowships. Dr. Valdés did his PhD in University of Jaume I on studies on determined the effect of ?-? stacking additives on the catalytic activity of N-heterocyclic carbene complexes with extended
Last Friday November 23rd at the IQCC Council meeting we approved the recognition of Dr. Marc Garcia-Borràs as as Principal Investigator of the institute. Marc and his team will be leading the following research line: “Biocatalytic intermediates for the discovery and design of new enzymatic activities”. In the coming days this new situation will be reflected on