A refinement of the crystal structure of <i>N</i>,<i>N</i>'-dinitroethylenediamine

Turley, June W.

doi:10.1107/s0567740868003456

Cited by 22 publications

(10 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Notably, most HEDMs have relatively low symmetry with the space group number (SGN) smaller than 62, with P2 1 /c (SGN = 14) being the most popular space group. Furthermore, the geometries of the 67 HEDMs were optimized based on the conjugate gradient method (Magnus and Stiefel, 1952), with the lattice parameters and atomic coordinates from single-crystal X-ray crystallography data as input (Crawford et al, 2007;Cai et al, 1983;Akopyan et al, 1966;Cady and Larson, 1965;Bagryanskaya and Gatilov, 1983;Meents et al, 2008;Wilkins and Small, 1982;Lind, 1970;Bracuti, 1996;Zhurova et al, 2006Zhurova et al, , 2007Nie et al, 2001;Bryden, 1972;Adam et al, 2002;Trotter, 1960;Oyumi and Brill, 1988;Graeber and Morosin, 1974;Altmann et al, 1998;Choi, 1981;Turley, 1968;Espenbetov et al, 1984;Archibald et al, 1990;Zhurova and Pinkerton, 2001;Li et al, 2005;Abrahams, 1950;Reeve and Miller, 2002;Sarma and Nagaraju, 2000;Dickinson et al, 1966;Hakey et al, 2008;Millar et al, 2009Millar et al, , 2010Cady et al, 1963Cady et al, , 1966Cobbledick and Small, 1974;;Ou et al, 1998;Bolotina et al, 2004;Thallapally et al, 2004;…”

Section: Crystalline Structures: Theoretical Optimization and Experimental Validationmentioning

confidence: 99%

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Zong

et al. 2020

iScience

View full text Add to dashboard Cite

Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performancestability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials. ''materials genome'' approach, based on the theoretical calculations of six-member aromatic and

show abstract

Section: Crystalline Structures: Theoretical Optimization and Experimental Validationmentioning

confidence: 99%

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Zong

et al. 2020

iScience

View full text Add to dashboard Cite

show abstract

“… Part of the crystal structure of EDNA with hydrogen bonds between nitro oxygen atoms and acidic amine protons 33…”

Section: Introductionmentioning

confidence: 99%

Engineered Electron‐Transfer Chain in Photosystem 1 Based Photocathodes Outperforms Electron‐Transfer Rates in Natural Photosynthesis

Kothe

Pöller

Zhao

et al. 2014

Chemistry A European J

120

144

View full text Add to dashboard Cite

Photosystem 1 (PS1) triggers the most energetic light-induced charge-separation step in nature and the in vivo electron-transfer rates approach 50 e(-) s(-1) PS1(-1). Photoelectrochemical devices based on this building block have to date underperformed with respect to their semiconductor counterparts or to natural photosynthesis in terms of electron-transfer rates. We present a rational design of a redox hydrogel film to contact PS1 to an electrode for photocurrent generation. We exploit the pH-dependent properties of a poly(vinyl)imidazole Os(bispyridine)2Cl polymer to tune the redox hydrogel film for maximum electron-transfer rates under optimal conditions for PS1 activity. The PS1-containing redox hydrogel film displays electron-transfer rates of up to 335±14 e(-) s(-1) PS1(-1), which considerably exceeds the rates observed in natural photosynthesis or in other semiartificial systems. Under O2 supersaturation, photocurrents of 322±19 μA cm(-2) were achieved. The photocurrents are only limited by mass transport of the terminal electron acceptor (O2). This implies that even higher electron-transfer rates may be achieved with PS1-based systems in general.

show abstract

“…The crystal structure of the neutral compound 1 is already known in the literature but has been determined only at room temperature. 13 It crystallizes in the form of colorless blocks in the orthorhombic space group Pbca with four formula units per unit cell. The compound possesses a density of 1.768 g cm −3 at 110 K and shows a roto inversion center on the C1−C1′ axis (Figure 3).…”

Section: Resultsmentioning

confidence: 99%

Investigation of Ethylenedinitramine as a Versatile Building Block in Energetic Salts, Cocrystals, and Coordination Compounds

et al. 2021

View full text Add to dashboard Cite

Ethylenedinitramine (H 2 EDN, 1) was prepared in a simple manner and with a high overall yield by direct nitration of 2imidazolidinone using 100% HNO 3 at 0 °C and subsequent hydrolysis in water at 100 °C. The versatility of 1 allows its application as starting material for a broad range of different materials. It was used for the preparation of both various salts and cocrystalline materials incorporating varying amounts of the TATOT moiety. Furthermore, H 2 EDN was successfully applied in the concept of energetic coordination compounds (ECCs) resulting in five copper(II) and two silver(I) complexes. A reaction path for the direct precipitation or slow crystallization of 17 different salts, including several alkali, alkaline earth, silver, and nitrogenrich samples, is presented. The substances were extensively characterized by low-temperature single-crystal X-ray diffraction, elemental analysis (EA), IR spectroscopy, differential thermal analysis (DTA), and thermogravimetric analysis (TGA), proving their high thermal stability, especially of the alkali salts. In addition, 1 and all salts were characterized by 1 H, 13 C, and 14 N NMR, whereas 1 was also investigated using the beneficial 1 H− 15 N HMBC NMR spectroscopy. The sensitivities toward various mechanical stimuli according to BAM standard methods, as well as ball drop impact and electrostatic discharge (ESD) were determined using the BAM 1-out-6 method. Hot plate and hot needle tests were performed, followed by further characterization of the copper(II)-based ECCs through laser ignition experiments and UV−vis spectroscopy, offering new candidates for nontoxic, less sensitive laser-ignitable materials. Several detonation parameters were calculated using EXPLO5 (V6.05.02).

show abstract

A refinement of the crystal structure of N,N'-dinitroethylenediamine

Cited by 22 publications

References 1 publication

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials

Engineered Electron‐Transfer Chain in Photosystem 1 Based Photocathodes Outperforms Electron‐Transfer Rates in Natural Photosynthesis

Investigation of Ethylenedinitramine as a Versatile Building Block in Energetic Salts, Cocrystals, and Coordination Compounds

Contact Info

Product

Resources

About