0000000000896795
AUTHOR
Philippe Poizot
A tris-oxovanadium pyrogallate complex: synthesis, structure, and magnetic and electronic properties
International audience; With the aim of identifying new cation-phenolate complexes, we herein investigated the reactivity of pyrogallol (H(3)pgal) with vanadium salts. A trimetallic anionic complex was identified, and found to be formed under a broad set of reaction conditions. This complex, with the formula V3O3(pgal)(3)(3-), consists of three oxovanadium(iv) units connected together by three pyrogallate ligands to afford a bowl-shaped species presenting a pseudo 3-fold symmetry axis. Its crystal structure is reported, as well as its characterisation by a broad set of techniques, including powder X-ray diffraction, thermogravimetric analysis, infrared and Raman spectroscopy, and solid stat…
Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory.
International audience; The stacking parameters, lattice constants, and bond lengths of solvent-free dilithium squarate (Li(2)C(4)O(4)) crystals were investigated using density functional theory with and without dispersion corrections. The shortcoming of the GGA (PBE) calculation with respect to the dispersive forces appears in the form of an overestimation of the unit cell volume up to 5.8%. The original Grimme method for dispersion corrections has been tested together with modified versions of this scheme by changing the damping function. One of the modified dispersion-corrected DFT schemes, related to a rescaling of van der Waals radii, provides significant improvements for the descripti…
CCDC 2087735: Experimental Crystal Structure Determination
Related Article: Hassan Mkhadder, Morgane Denis, Mónica Giménez-Marqués, Walter Cañón-Mancisidor, Bernard Humbert, Elise Deunf, Philippe Poizot, Thomas Devic|2021|Dalton Trans.|50|13399|doi:10.1039/D1DT01990B
CCDC 2087736: Experimental Crystal Structure Determination
Related Article: Hassan Mkhadder, Morgane Denis, Mónica Giménez-Marqués, Walter Cañón-Mancisidor, Bernard Humbert, Elise Deunf, Philippe Poizot, Thomas Devic|2021|Dalton Trans.|50|13399|doi:10.1039/D1DT01990B