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Oct 10 2023

Organometallics [SRCO / LCQ]

Abstract The present study details the synthesis and characterization of novel Zn(II)-based organocations of the type [IPr*-Zn-R]+ (IPr* = 1,3-bis[2,6-bis(diphenylmethyl)-4-methylphenyl]-1,3-dihydro-2H-imidazol-2-ylidene; R = alkyl, aryl) and their use in styrene, alkyne, and carbonyl hydrosilylation catalysis. The neutral IPr* adducts [IPr*-ZnR2] (1, R = Me; 2, R = Et; 3, R = Ph) were prepared...[more]

Oct 9 2023

Magnetochemistry [POMAN]

Abstract The weak intramolecular magnetic interactions within a series of CuII3 complexes based on the trinucleating 2,4,6-tris(di-2-pyridylamino)-1,3,5-triazine (dipyatriz) ligand were investigated via Electron Paramagnetic Resonance (EPR) spectroscopy. X- and Q-band EPR spectroscopy in powders and frozen solutions were recorded and the Q-band spectra were interpreted by a multispin Hamiltonian...[more]

Sep 22 2023

Dalton Transactions [BCB]

Abstract The chelator diacetyl-bis(N4-methylthiosemicarbazone) (ATSM) and its complexes with CuII and ZnII are becoming increasingly investigated for medical applications such as PET imaging for anti-tumour therapy and the treatment of amyotrophic lateral sclerosis. However, the solubility in water of both the ligand and the complexes presents certain limitations for in vitro studies. Moreover,...[more]

Sep 19 2023

Soutenance de thèse de doctorat de Maxime Hourtoule

Vendredi 29 septembre à 13h30 dans l’amphithéâtre du collège doctoral européen. Ces travaux qui portent sur la réactivité de N-allènamides activés : Synthèse de briques moléculaires azotées fluorées inédites ont été dirigés par le Dr. Laurence Miesch au sein de l'équipe SOPhy (UMR 7177).   [more]

Sep 18 2023

Science Advances [SOPhy]

Abstract Specialized metabolite (SM) diversification is a core process to plants’ adaptation to diverse ecological niches. Here, we implemented a computational mass spectrometry–based metabolomics approach to exploring SM diversification in tissues of 20 species covering Nicotiana phylogenetics sections. To markedly increase metabolite annotation, we created a large in silico fragmentation...[more]

Jul 24 2023

The Journal of Chemical Physics [LCQ]

Abstract The equivalence in one-electron quantum baths between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in the standard but special case where the reference full-size (one-electron reduced) density matrix, from which the bath is constructed, is idempotent...[more]

Jul 7 2023

Organic Chemistry Frontiers [SOPhy]

Abstract Upon treatment with TBAF, CF3-substituted N-allenamides were transformed into γ-sultams. Cyclic sulfonamides bearing an ene-gem-difluorinated tether could be obtained by addition of acetic acid to the ammonium salt whereas TBAF alone provided the correspondingtrifluorinated ethyl sultams. A combined experimental and computationnal mechanistic study suggested that this transformation...[more]