Azide-Based High-Energy Metal–Organic Frameworks with Enhanced Thermal Stability

Chi-Durán, Ignacio; Enríquez, Javier; Manquián, Carolina; Fritz, Rubén A.; Vega, Andrés; Serafini, Daniel; Herrera, Felipe; Singh, Dhan Pal

doi:10.1021/acsomega.9b01127

Cited by 15 publications

(19 citation statements)

References 50 publications

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“…The empirical Kamlet-Jacobs equation was developed in 1968 to predict the detonation pressure and detonation velocity of highenergy-density compounds composed of H, C, N, and O atoms, 18,19 and the reliability has been proved extensively. [20][21][22] Therefore, it was adopted in this paper and the equations are as following:…”

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical Calculations About the Thermal Stability and Detonation Character of Nitramino-Substituted Pyrrole

Li¹,

Li²,

Wang³

2020

Quim. Nova

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A series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-density compounds, the detonation velocity and detonation pressure are calculated by using the Kamlet-Jacobs equation. Based on the calculation both of stability and detonation characters, four nitramino-derivatives of pyrrole (D1: 2,3-trinitramino-1H-pyrrole, D2: 2,3,4-trinitramino-1H-pyrrole, D3: 2,3,5-trinitramino-1H-pyrrole and E: 2,3,4,5-tetranitramino-1H-pyrrole) are screened out as potential high-energy-density molecules for further study.

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Section: Calculation Methodsmentioning

confidence: 99%

Theoretical Calculations About the Thermal Stability and Detonation Character of Nitramino-Substituted Pyrrole

Li¹,

Li²,

Wang³

2020

Quim. Nova

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“…Progress in the chemistry concerned with metal−organic frameworks (MOFs) has accelerated rapidly over the last few decades and shows no sign of slowing down. 1−7 Tailored materials for specialized applications are developed by the hour, targeting catalysis, 8,9 optics, 10,11 electronics, 12 gas storage, 13,14 drug delivery, 15 pest management, 16 decontamination, 17 and cunningly both explosives 18 and shock absorbents. 19 While the majority of these fields of research use monometallic compounds, a small yet increasing number of publications deal with the selective incorporation of two or more metal species in the same compound.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Progress in the chemistry concerned with metal–organic frameworks (MOFs) has accelerated rapidly over the last few decades and shows no sign of slowing down. − Tailored materials for specialized applications are developed by the hour, targeting catalysis, , optics, , electronics, gas storage, , drug delivery, pest management, decontamination, and cunningly both explosives and shock absorbents …”

Section: Introductionmentioning

confidence: 99%

Coordination of a Potentially Tritopic Ligand via Phosphorus, Nitrogen and Oxygen: From Ligand Design to Heterobimetallic Metal–Organic Frameworks and Supramolecules

Gildenast

Busse

Englert

2021

Crystal Growth & Design

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The tritopic heterofunctional ligand 4-(3-(4-(diphenylphosphino)phenyl)-3-oxopropanoyl)benzonitrile (HL) combines a Pearson hard β-diketone, a soft nitrile, and an even softer phosphine group in one molecule. The hard cations Al III and Fe III selectively bind to the β-diketo site of the deprotonated ligand, but the resulting [ML 3 ] complexes could only be characterized by spectroscopic methods. The softer cations Hg II and Pd II selectively bind to the phosphine moiety rather than to the nitrile. Cross-linking of the [ML 3 ] metalloligands with soft cations affords both discrete aggregates and extended structures that could be structurally characterized. With Hg II a neutral tetranuclear rectangle is obtained in which the O,O′ and the P donors act as coordination sites. Cross-linking with Ag I involves both Pearson soft phosphane and nitrile groups and affords two porous metal−organic frameworks; in these 3D structures all three donor sites are employed. The reaction of [Cu(MeCN) 4 ]PF 6 with [AlL 3 ] leads to yet another degree of aggregation: namely, the octanuclear complex [(AlL 3 ) 4 Cu 4 ](PF 6 ) 4 . The crystal structure of this supramolecular cube features very large intra-and intermolecular voids.

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“…18,19 The molecular-level design of MOFs has enabled important advances in gas storage 20,21 chemical sensing, 22,23 and energy storage. 24,25 MOFs also have great potential for nonlinear optical applications. Uniaxial crystals and non-centrosymmetric coordination networks can be constructed from tetrahedral coordination geometries using d 10 metal ions without inversion symmetry.…”

Section: Introductionmentioning

confidence: 99%

Anisotropic Band-Edge Absorption of Millimeter-Size Zn(3-Ptz)2 Single Crystal Metal-Organic Frameworks

Chi-Durán¹,

Fritz²,

Olaya³

et al. 2020

Preprint

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<div><div><div><p>Metal-organic frameworks (MOF) have emerged as promising tailor-design materials for developing next-generation solid-state devices with applications in linear and non-linear coherent optics. However, the implementation of functional devices is challenged by the notoriously difficult process of growing large MOF single-crystals of high optical quality. By controlling the solvo-thermal synthesis conditions, we succeed in producing large individual single crystals of the non-centrosymmetric MOF Zn(3-ptz)2 (MIRO-101) with deformed octahedron habit, and unprecedented surface areas of up to 37 mm<sup>2</sup>. We measure the polarized UV-visible absorption spectrum of individual Zn(3- ptz)2 single crystals across different lateral incidence planes. Millimeter size single crystals have band gap <i>E</i><i>g</i> = 3.32 eV, and exhibit anisotropic absorption in the band edge region near 350 nm, whereas polycrystalline samples are fully transparent in the same frequency range. Using solid-state density functional theory (DFT), the observed size dependence of the optical anisotropy is correlated with the preferred orientation adopted by freely rotating pyridyl groups under conditions of slow crystal self-assembly. Our work thus paves the way for the development of optical polarization switches based on metal-organic frameworks.</p></div></div></div>

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Azide-Based High-Energy Metal–Organic Frameworks with Enhanced Thermal Stability

Cited by 15 publications

References 50 publications

Theoretical Calculations About the Thermal Stability and Detonation Character of Nitramino-Substituted Pyrrole

Theoretical Calculations About the Thermal Stability and Detonation Character of Nitramino-Substituted Pyrrole

Coordination of a Potentially Tritopic Ligand via Phosphorus, Nitrogen and Oxygen: From Ligand Design to Heterobimetallic Metal–Organic Frameworks and Supramolecules

Anisotropic Band-Edge Absorption of Millimeter-Size Zn(3-Ptz)2 Single Crystal Metal-Organic Frameworks

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