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
Institut de Química Computacional i Catàlisi
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Month: May 2017
C–H bond activation mediated by oxo-iron (IV) species represents the key step of many heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of the FeIV(O) unit. Here we report the C–H activation kinetics and corresponding theoretical investigations of an exclusive tetracarbene ligated oxo-iron(IV) complex, [LNHCFeIV(O)(MeCN)]2+ (1). Kinetic traces using
Within the framework of the bilateral agreement between the UdG and the VU University Amsterdam, on May 17 Juan Pablo Martinez defended his PhD thesis in Amsterdam, after having already done so last year in Girona. The presentation to the general public can be found on Youtube.
Today we have heard that the article “Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase” (C7OB00482F) by Miguel Angel Maria-Solano, Adrian Romero-Rivera and Sílvia Osuna has been added to the Organic Biomolecular Chemistry HOT article collection. A ‘HOT’ article contains research which has been highlighted by the reviewers as being particularly interesting or particularly significant research.
The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars