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Publications récentes

févr. 20 2023

Journal of Magnetic Resonance [POMAM]

Abstract 3,3',3''-(Benzene-1,3,5-triyl)tris(1-phenyl-1H-benzo[e][1], [2], [4]triazin-4-yl) (1) is a C3-symmetrical triradical comprised of three Blatter radical units connected at the 1, 3, 5 positions of a central trimethylenebenzene core. This triradical has an excellent air, moisture, and thermal stability. Single-crystal XRD indicates that triradical 1 adopts a propeller-like geometry with...[En savoir plus]

févr. 16 2023

Inorganic Chemistry [OMECA, POMAM]

Abstract Potential inversion refers to the situation where a protein cofactor or a synthetic molecule can be oxidized or reduced twice in a cooperative manner; that is, the second electron transfer is easier than the first. This property is very important regarding the catalytic mechanism of enzymes that bifurcate electrons and the properties of bidirectional redox molecular catalysts that...[En savoir plus]

févr. 9 2023

Organic & Biomolecular Chemistry [Biogéochimie Moléculaire]

Abstract Two novel compounds isolated from an amber sample from the Santonian of Piolenc (Vaucluse, SE France) were identified using nuclear magnetic resonance and high-resolution mass spectrometry as sulfurized analogues of diterpenic acids from the isopimaric series originating from ancient conifers possibly related to the Cupressaceae family. These two compounds are members of a diterpenoid...[En savoir plus]

févr. 6 2023

Cryst. Growth Des. [CLAC/POMAM/LCQ]

Abstract We report the synthesis of new vanadyl porphyrins bearing peripheral coordination sites. By using palladium(II) or platinum(II) as connecting ions, porphyrin dimers were isolated and characterized by X-ray crystallography. These paramagnetic species were studied by electronic spectroscopy and continuous wave electron paramagnetic resonance (CW EPR). Large bathochromic shifts were...[En savoir plus]

févr. 6 2023

J. Am. Chem. Soc. [POMAM]

Abstract A mixed-ligand phthalocyanine/porphyrin yttrium(III) radical double-decker complex (DD) was synthesized using the custom-made 5,10,15-tris(4-methoxyphenyl)-20-(4-((trimethylsilyl)ethynyl)phenyl)porphyrin. The trimethylsilyl functionality was then used to couple two such complexes into biradicals through rigid tethers. Glaser coupling was used to synthesize a short-tethered biradical...[En savoir plus]

janv. 10 2023

Chemistry a European Journal [LSAMM, IFM, POMAM, LCQ]

Abstract: A [2]rotaxane built around a multi-responsive bis-acridinium macrocycle has been synthesized. Structural investigation has confirmed the interlocked nature of the molecule, and MD simulations illuminated its conformational dynamics with atomic resolution. Both halochromic and redox-switching properties were explored to shed light on the mechanical response and electronic changes that...[En savoir plus]

janv. 9 2023

The Journal of Chemical Physics [LCQ]

Abstract: Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for embedding local molecular fragments [see Sekaran et al., Phys. Rev. B 104, 035121 (2021) and Sekaran et al., Computation 10, 45 (2022)]. In this work, we present an extension of this approach to the more general case of multi-orbital fragments using the block version...[En savoir plus]

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