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
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Category: Marcel Swart news
Oxoiron(IV) species are the active oxidants in catalytic oxidation reactions by nonheme iron enzymes, but have been rarely captured and/or identified as the actual oxidizing species in catalytic epoxidation or hydroxylation reactions involving synthetic nonheme iron complexes. We now report the generation of a nonheme oxoiron(IV) intermediate, [(cyclam)FeIV(O)(CH3CN)]2+ (2; cyclam = 1,4,8,11-tetraazacyclotetradecane), in the reactions
Today, Marcel Swart, Isaac Garcia-Bosch and co-workers report on catalytic aerobic oxidation of alcohols by copper complexes bearing redox-active ligands with tunable H-bonding groups. They describe the structure, spectroscopy, and reactivity of a family of copper complexes bearing bidentate redox-active ligands that contain H-bonding donor groups. Single-crystal X-ray crystallography shows that these tetracoordinate complexes are stabilized
This year has been a splendid year for Lorenzo D’Amore, where he has presented his poster “A Highly Reactive Oxoiron(IV) Complex Supported By Bioinspired N3O Macrocyclic Ligand” at three conferences, and has won a poster prize at all three!!! Girona Seminar (Apr. 6): Nature Chemistry Poster Prize Final Workshop of ECOSTBio COST Action CM1305 (Apr. 11): Chemistry-European
Today a mini-review on bimolecular nucleophilic substitution (SN2) reactions was published in ChemPhysChem, by Trevor Hamlin, Marcel Swart and Matthias Bickelhaupt. It describes the dependence of the energy profile on the nucleophile, leaving group, central atom, substituents, and solvent: The reaction potential energy surface (PES), and thus the mechanism of bimolecular nucleophilic substitution (SN2), depends profoundly on
In 2015 and 2016, the IQCC organized for the first and the second time the Science Slam, which took place within the general context of the Setmana de la Ciència. This week on Friday May 11 the IQCC organizes the thirdedition to show the most representative research projects of the Institute to a wide audience. The research carried out
Today Prof. Marcel Swart received a special award from the Serbian Chemical Society for his continuous support for advancing chemical sciences in Serbia. The award was given in Belgrade at the Annual Meeting of the Serbian Chemical Society in honor of 120 years of the Society. The prize was handed out by the division manager
Today a new paper was published in Angew. Chem. Int. Ed. on the oxidation catalysis of a highly reactive oxoiron(IV) complex. I. Monte?Pérez, X. Engelmann, Y. Lee, M. Yoo, E. Kumaran, E.R. Farquhar, E. Bill, J. England, W. Nam, M. Swart, and K. Ray “A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand”
The sluggish oxidants, [FeIV(O)(TMC)(CH3CN)] 2+ (TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane) and [FeIV(O)(d12-TMCN)(OTf)] + (3d; d12-TMCN = 1,4,7,11-tetra-d3-methyl-1,4,7,11-tetraazacyclotetradecane), are transformed into a highly reactive oxidant, [FeIV(O)(TMCO)(OTf)] + (1; TMCO = 4,8,12-trimethyl-1-oxa-4,8,12-triazacyclotetradecane), upon replacement of a -NMe donor in the TMC and TMCN ligands by an O-atom. A rate enhancement of 5 – 6 orders of magnitude in both
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.