Examinando por Autor "Chi-Duran, Ignacio"

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    Azide-Based High-Energy Metal-Organic Frameworks with Enhanced Thermal Stability
    (ACS Omega, 2019-09-10) Chi-Duran, Ignacio; Enríquez, Javier; Manquian, Carolina; Fritz, Ruben Alejandro; Vega, Andres; Serafini, Daniel; Herrera, Felipe; Singh, Dinesh Pratap
    We describe the structure and properties of [Zn(C6H4N5)N3]n, a new nonporous three-dimensional high-energy metal-organic framework (HE-MOF) with enhanced thermal stability. The compound is synthesized by the hydrothermal method with in situ ligand formation under controlled pH and characterized using single-crystal X-ray diffraction, elemental analysis, and Fourier transform infrared. The measured detonation temperature (Tdet = 345 °C) and heat of detonation (Î"Hdet =-0.380 kcal/g) compare well with commercial explosives and other nitrogen-rich HE-MOFs. The velocity and pressure of denotation are 5.96 km/s and 9.56 GPa, respectively. Differential scanning calorimetry analysis shows that the denotation of [Zn(C6H4N5)N3]n occurs via a complex temperature-dependent mechanism.
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    Crystal structure and Hirshfeld surface analysis of tris(2,2′-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate
    (Acta Crystallographica Section E: Crystallographic Communications, 2019) Chi-Duran, Ignacio; Setifi, Zouaoui; Setifi, Fatima; Jelsch, Christian; Morgenstern, Bernd; Vega, Andres; Herrera, Felipe; Pratap Singh, Dinesh; Hegetschweilerf, Kaspar; Boyaalah, Rabab
    The title compound, [Ni(C10H8N2)3](C9H5N4O)2 2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3- tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H (cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots.
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    Hexaaquazinc(II) dinitrate bis[5-(pyridinium-3-yl)tetrazol-1-ide]
    (International Union of Crystallography, 2018) Chi-Duran, Ignacio; Enriquez, Javier; Vega, Andrés; Herrera, Felipe; Singh, Dinesh Pratap
    Hexaaquazinc(II) dinitrate 5-(pyridinium-3-yl)tetrazol-1-ide, [Zn(H2 O)6](NO 3)2 ·2C6H5 N 5, crystallizes in the space group P. The asymmetric unit contains one zwitterionic 5-(pyridinium-3-yl)tetrazol-1-ide molecule, one NO3-anion and one half of a [Zn(H2 O)6]2+ cation (symmetry). The pyridinium and tetrazolide rings in the zwitterion are nearly coplanar, with a dihedral angle of 5.4 (2)°. Several O-H..N and N-H..O hydrogen-bonding interactions exist between the [Zn(H2 O)6]2+ cation and the N atoms of the tetrazolide ring, and between the nitrate anions and the N-H groups of the pyridinium ring, respectively, giving rise to a three-dimensional network. The 5-(pyridinium-3-yl)tetrazol-1-ide molecules show parallel-displaced π-π stacking interactions; the centroid-centroid distance between adjacent tetrazolide rings is 3.6298 (6) Å and that between the pyridinium and tetrazolide rings is 3.6120 (5) Å. © 2018 Chi-Duran et al.