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
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Lyses and formation of the O–O bond constitute key reactions in Biochemistry. A quite common feature of these reactions in biological systems is that they are catalyzed by first row transition metals, among which, iron, manganese and copper are prevalent. Their ability to support different oxidation states, especially high-valent metal-oxo species in the cases of
A self-assembled Cu(II)-based nanocapsule enables efficient and straightforward isolation of Sc3N@C80 from arc-processed raw soot. The newly designed Cu(II)-based supramolecular nanocapsule 5·(OTf)8 was used to effectively entrap fullerenes and endohedral metallofullerenes (EMFs) with different affinities depending on their size and shape. Moreover, we took advantage of the sharply different entrapment abilities of the 5·(OTf)8 cage
The Marie Curie IF project named EnzVolNet (H2020-MSCA-IF-2016-753045) has been selected for funding (158,121.60€/2 years). The project aims to engineer enzymes for stand-alone function for the synthesis of pharmaceutically relevant targets. This corresponds to the first Marie Curie project of Dr. Osuna research team (CompBioLab). Congatulations Javi and Sílvia!
We demonstrate the application of infrared photodissocation spectroscopy for determination of the Fe=O stretching frequencies of high-valent iron(IV)-oxo complexes [(L)Fe(O)(X)]2+/+ (L = TMC, N4Py, PyTACN, and X = CH3CN, CF3SO3, ClO4, CF3COO, NO3, N3). We show that the values determined by resonance Raman spectroscopy in acetonitrile solutions are on average 9 cm-1 red-shifted with respect
In metal-mediated O2 activation, nickel(II) compounds hardly play a role, but recently it has been shown that enzymes can use nickel(II) for O2 activation. Now a low-coordinate Lewis acidic nickel(II) complex has been synthesized that reacts with O2 to give a nickel(II) organoperoxide, as proposed for the enzymatic system. Its formation was studied further by
Following today’s Nobel ceremony from Stockholm, it is our honor to announce the first two speakers of the Girona Seminar 2018, which will take place in Girona from April 4-6, 2018. Prof. Larry Que (Minnesota) has been a regular collaborator, mentor and supervisor of several members of the IQCC. He has published ca. 500 papers
At the beginning of August, the Nature Publishing Group sent out a mail titled “Is your institution a Rising Star?” to all people with an user account at NPG. Interestingly enough, at place 84 of the Nature Index 2016 Rising Stars we find the University of Girona (UdG), as only representative of Spain. The Nature
On 18 november 2016, Juan Pablo Martínez defended with success his PhD Thesis titled “Reactivity of Fullerenes, Endohedral Metallofullerenes, and Nanotubes, and their Possible Application in Solar Energy Conversion” in the Sala de Graus of the Faculty of Science (UdG). The members of the evaluation Committee were Prof. Dr. Frank de Proft from Vrije Universiteit
CH3OH on a single-crystal rutile TiO2(110) surface is a widely studied model system for heterogeneous photocatalysis. The oxidation to CH2O is stepwise and involves a CH3O intermediate. These photocatalytic processes are usually modeled assuming that the hole-electron (h-e) pairs generated during the excitation are independent, ie they separate before the reactive photocatalytic step. Here we show