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Publications récentes

févr. 28 2022

Chem. Eur. J.

Abstract: A combined experimental/theoretical study of Ni pincer complexes with a bridgehead pyrimidine-based NHC and arylphosphino side arms revealed unique features about stepwise C−H activation, ethylene insertion into the Ni−H bond of an isolated complex followed by ethyl migration with C−CNHCcoupling, and an unprecedented C−P bond activation affording through PPh2 migration a NiII complex...[En savoir plus]

févr. 14 2022

Chem. Eur J. [CLAC]

Summary: Chiral gold(I) acetylide trinuclear complexes 1 - 3 based on the cyclotribenzylene platform and terminal PR3 ligands (R = Ph, Et, and Cy, respectively), were characterized and their light emission studied. They exhibited long-lived blue phosphorescence in CHCl3 and a weak fluorescence in the UV. In MeOH/CHCl3 mixtures of > 1:1 volume ratio, 1 and 2 exhibited a new emission band at ca...[En savoir plus]

févr. 9 2022

Physical Review E [LCSOM]

Abstract: The theory developed in an accompanying paper [Déjardin, Phys. Rev. E105, 024109 (2022)] is used to compute the Kirkwood correlation factor of simple polar fluids of different nature. From this calculation, the theoretical static permittivity is readily obtained, which is compared with experimental values. This is accomplished by fitting only one parameter accounting for induction or...[En savoir plus]

déc. 6 2021

Chemistry A European Journal [SoPhy]

Abstract: A copper-mediated coupling reaction between ynamides and diazo-compounds to produce N -allenamides is reported for the first time. This method enables facile and rapid access to terminal N -allenamides by using commercially available TMS-diazomethane with wide functional group compatibility on the nitrogen. Furthermore, the ubiquity of molecules containing a fluorine moiety in...[En savoir plus]

nov. 26 2021

Molecular Informatics [IFM]

Tweet: IFM proposes PrepFlow, a new toolkit for chemical library preparation and management. This open-access software is expected to boost the exploitation of big data in Chemistry for structure-based drug discovery.   Abstract: In the era of big data in Chemistry, the need for automated tools for virtual screening is compelling. Here, we present PrepFlow a toolkit for chemical library...[En savoir plus]

nov. 26 2021

Topics in Current Chemistry [LCQ]

Abstract: Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross–Oliveira–Kohn (GOK) and N-centered ensemble formalisms, which are mathematically very similar and allow for an in-principle-exact description of neutral and charged electronic excitations, respectively, are discussed. Key exact results, for example,...[En savoir plus]

nov. 12 2021

Inorg. Chem. Front. [OMECA/POMAM]

Summary: We report the design of a unique bioinspired ligand merging redox-active catechol and flavin-related alloxazine substructures. Upon coordination with a Ni(II) salt, this hybrid ligand forms a trinuclear complex containing three NiII centers and three redox-active ligands. This air-stable metallic triangle stabilizing protons and electrons was studied by X-ray crystallography, infra-red...[En savoir plus]

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