The IQCC was created in 1993 (as IQC, focusing only on computational chemistry), and was joined in 2013 by two experimental groups (QBIS, METSO) because of long-standing collaborations and mutual interests. Right now, in this vibrant community of highly motivated researchers that are working on predictive catalysis both at lab benches and through molecular modelling, we
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Category: Miquel Costas news
The formidable challenges of controlling site-selectivity, enantioselectivity and product chemoselectivity, make asymmetric C-H oxidation a generally unsolved problem for non-enzymatic systems. Discrimination between the two enantiotopic C-H bonds of an unactivated methylenic group is particularly demanding and so far unprecedented, given the similarity between their environments and the facile overoxidation of the initially formed hydroxylation
Isomer-pure poly-functionalized fullerenes are required to boost the development of fullerene chemistry in all fields. On a general basis, multi-adduct mixtures with uncontrolled regioselectivity are obtained, and the use of chromatographic purification is prohibitively costly and time consuming, especially in the production of solar cells. Single-isomer poly-functionalized fullerenes are only accessible via stoichiometric, multistep paths
Next Friday (27th of September, 11.00h, Aula Magna, Facultat de Ciències) will take place the defense of the doctoral thesis of Mònica Rodriguez titled “First row transition metal carbenes: from supporting ligands to organic reactive fragments” supervised by Dr Miquel Costas and Dr. Alberto Hernán-Gómez from IQCC. We wish her good luck and all the
This work directly compares the spectroscopic and reactivity properties of an oxoiron(IV) and an oxoiron(V) complex that are supported by the same neutral tetradentate N-based PyNMe3 ligand. A complete spectroscopic characterization of the oxoiron(IV) species (2) reveals that this compound exists as a mixture of two isomers. The reactivity of the thermodynamically more stable oxoiron(IV)
High valent iron species are very reactive molecules involved in oxidation reactions of relevance to biology and chemical synthesis. Herein we describe iron(IV)–tosylimido complexes [FeIV(NTs)(MePy2tacn)](OTf)2 (1(IV) NTs) and [FeIV(NTs)(Me2(CHPy2)tacn)](OTf)2 (2(IV) NTs), (MePy2tacn = N-methyl-N,N-bis(2-picolyl)-1,4,7-triazacyclononane, and Me2(CHPy2)tacn = 1-(di(2-pyridyl)methyl)-4,7-dimethyl-1,4,7-triazacyclononane, Ts = Tosyl). 1(IV) NTs and 2(IV) NTs are rare examples of octahedral iron(IV)–imido complexes and are isoelectronic analogues of the recently described iron(IV)–oxo
Combining an electrophilic iron complex [Fe(Fpda)(THF)]2 (3) [Fpda=N,N’-bis(pentafluorophenyl)-o-phenylenediamide] with the pre-activation of a-alkyl-substituted a-diazoesters reagents by LiAl(ORF)4 [ORF=(OC(CF3)3] provides unprecedented access to selective iron-catalyzed intramolecular functionalization of strong alkyl C(sp3)-H bonds. Reactions occur at 25°C via a-alkyl-metallocarbene intermediates, and with activity/selectivity levels similar to those of rhodium carboxylate catalysts. Mechanistic investigations reveal a crucial role of the
During the XIIth International School on Organometallic Chemistry “Marcial Moreno Mañas” (ISOC MMM 2019) that was held from June 12th to 14th 2019 in Castellón, Giorgio Olivo won the oral presentation prize for his talk about “Supramolecular control of selectivity in C(sp3)-H oxidation”. Congratulations Giorgio!
Michela Milan won the Josep Castells awards from the Real Sociedad Española de Química, Catalan section (RSEQ-Cat) for the best PhD in Chemistry in 2018. She did her PhD in the QBIS-CAT group of the Institute of Computational Chemistry and Catalysis (IQCC) under the supervision of Dr. Miquel Costas and Dr. Massimo Bietti about “Oxidation
Terminal oxo complexes of late transition metals are frequently proposed reactive intermediates. However, they are scarcely known beyond Group?8. Using mass spectrometry, we prepared and characterized two such complexes: [(N4Py)CoIII(O)]+ (1) and [(N4Py)CoIV(O)]2+ (2). Infrared photodissociation spectroscopy revealed that the Co?O bond in 1 is rather strong, in accordance with its lack of chemical reactivity. On the contrary, 2 has a