Reaction of the cyclic guanidine TolN?SIMe with the aluminum(I) compound NacNacAl (1) results in the unprecedented cleavage of the C–N multiple bond to give, after rearrangement, the carbene-ligated Al(III) amide, NacNac?Al(NHTol)(SIMe) (6). DFT calculations revealed that these reactions proceed via a bimolecular mechanism in which either the basic Al(I) center or the transient Al?NTol species
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Iron complex [FeIII(N3)(MePy2tacn)](PF6)2 (1), containing a neutral triazacyclononane-based pentadentate ligand, and a terminally bound azide ligand has been prepared and spectroscopically and structurally characterized. Structural details, magnetic susceptibility data and Mössbauer spectra demonstrate that 1 has a low-spin state (S = 1/2) ferric center. X-Ray diffraction analysis of 1 reveals remarkably short Fe – N
Today Maja Gruden, long-time collaborator of Prof. Swart, received an award for the best paper of the University of Belgrade in the year 2016. The awarded paper appeared in Accounts of Chemical Research at the end of 2016, and was highlighted earlier at our website. The award comes with a certificate and prize money.
A reactive high-valent dinuclear nickel(IV) oxido bridged complex is reported that can be formed at room temperature by reaction of [(L)2Ni(II)2(mu-X)3]X (X = Cl or Br) with NaOCl in methanol or acetonitrile (where L = 1,4,7-trimethyl-1,4,7-triazacyclononane). The unusual Ni(IV) oxido species is stabilized within a dinuclear tris-mu-oxido-bridged structure as [(L)2Ni(IV)2(mu-O)3]2+. Its structure and its reactivity
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
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
Antony A. Stasyuk has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Stasyuk did his PhD in the Warsaw University of Technology on experimental and theoretical studies of excited state proton transfer (ESIPT) processes under the supervision of Prof. Dr. Daniel T. Gryko and Prof. Dr. Micha? Cyra?ski.