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Second edition of Science Slam IQCC, November 24, 12.00h

In 2015, the IQCC organized for the first time the Science Slam, which took place within the general context of the Setmana de la Ciència and was dedicated to Prof. Ramon Carbó-Dorca on the occasion of his 75th birthday. Next week on November 24 the IQCC organizes the second edition to show the most representative

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Spinning around in Transition-Metal Chemistry

Spin states of transition-metal complexes are essential for understanding many cases in biology, medicine, catalysis, and photonics. The choice of theoretical method, basis set, solvation and many other effects represent factors that need to be considered to be able to deal with the close-lying spin states in coordination compounds. However, the assignment of spin states

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Second Supramolecular Symposium in Girona

Today took place in Girona the Second Supramolecular Symposium in Girona organized by the IQCC, where we had the pleasure of having three renowned speakers from the field of supramolecular chemistry: Between the three of them, a variety of different topics were discussed, ranging from cavitands, self-assembly, robots, metal-organic frameworks, mathematics, polyoxometalates, philosophy, origin of

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Tuning the reactivity of terminal nickel(III)-oxygen adducts

Two metastable NiIII complexes, [NiIII(OAc)(L)] and [NiIII(ONO2)(L)] (L = N,N’-(2,6-dimethylphenyl)-2,6-pyridinedicarboxamidate, OAc = acetate), were prepared, adding to the previously prepared [NiIII(OCO2H)(L)], with the purpose of probing the properties of terminal late-transition metal oxidants. These high-valent oxidants were prepared by the one-electron oxidation of their NiII precursors ([NiII(OAc)(L)]? and [NiII(ONO2)(L)]?) with tris(4-bromophenyl)ammoniumyl hexachloroantimonate. Fascinatingly, the reaction

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Terminal Copper–Nitrene Species in Angewandte Chemie

High-valent terminal copper–nitrene species have been postulated as key intermediates in copper-catalyzed aziridination and amination reactions. The high reactivity of these intermediates has prevented their characterization for decades, thereby making the mechanisms ambiguous. Very recently, the Lewis acid adduct of a copper–nitrene intermediate was trapped at ?90?°C and shown to be active in various oxidation

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Girona Seminar Offspring: Where does the proton go?

One of the Plenary Speakers of the Girona Seminar, Prof. Borovik (UC Irvine), asked Prof. Swart for his help in understanding where the proton goes in a high-valent “Fe(IV)-hydroxo” complex. Together with Adrià Romero, they were able to figure out that there were four viable possibilities where the proton would be either at the “oxo”-oxygen,

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Rapid Hydrogen and Oxygen Atom Transfer by a High-Valent Ni–O Species

Terminal high-valent metal–oxygen species are key reaction intermediates in the catalytic cycle of both enzymes (e.g., oxygenases) and synthetic oxidation catalysts. While tremendous efforts have been directed toward the characterization of the biologically relevant terminal manganese–oxygen and iron–oxygen species, the corresponding analogues based on late-transition metals such as cobalt, nickel or copper are relatively scarce.

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Friday 21/10: Second Supramolecular Symposium in Girona

The IQCC will be organizing a special one-day symposium on Friday October 21 in the afternoon (Aula Magna, Fac. Ciències UdG, 15.30-20.00h), with three internationally renowned speakers in the field of supramolecular chemistry. In supramolecular chemistry the chemical systems are built up from molecular subunits that are held together by non-covalent interactions. These may be weak

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Summary of Girona Seminar on Predictive Catalysis

Introduction Since 1993 the Institut de Química Computacional i Catàlisi (IQCC) has been organizing the biannual series of conferences called the Girona Seminars. The early editions (until 2003) were focused on molecular similarity (main organizer Prof. Ramon Carbó-Dorca), which changed in 2006 when every new edition a different topic was chosen (main organizer Prof. Miquel

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Selection of ligands or ratafia ingredients at cover of J. Org. Chem.

Achieving high selectivity among different nucleophiles has been a hard nut to crack in Cu-catalyzed Ullmann C–O and C–N couplings. The cover art of the Journal of Organic Chemistry illustrates that a precise selection of the auxiliary ligand is the key to achieving orthogonal selectivities in the arylation of mixed nucleophiles. In a similar manner,

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