Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride

2020 ◽  
Vol 76 (8) ◽  
pp. 821-827
Author(s):  
Hongya Li ◽  
Biao Yan ◽  
Haixia Ma ◽  
Xiangrong Ma ◽  
Zhiyong Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Detonation Velocity ◽  
Theoretical Calculations ◽  
Dimensional Structure ◽  
Detonation Pressure ◽  
X Ray Diffraction ◽  
Equivalent Equation ◽  
Experimental Values ◽  
Experimental Density

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride (BATZM·Cl2 or C5H10N8 2+·2Cl−) was synthesized and crystallized, and the crystal structure was characterized by single-crystal X-ray diffraction; it belongs to the space group C2/c (monoclinic) with Z = 4. The structure of BATZM·Cl2 can be described as a V-shaped molecule with reasonable chemical geometry and no disorder, and its one-dimensional structure can be described as a rhombic helix. The specific molar heat capacity (Cp ,m) of BATZM·Cl2 was determined using the continuous C p mode of a microcalorimeter and theoretical calculations, and the Cp ,m value is 276.18 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp ,m, HT – H 298.15K and ST – S 298.15K of BATZM·Cl2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM·Cl2 were estimated using the nitrogen equivalent equation according to the experimental density; BATZM·Cl2 has a higher detonation velocity (7143.60 ± 3.66 m s−1) and detonation pressure (21.49 ± 0.03 GPa) than TNT. The above results for BATZM·Cl2 are compared with those of bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) and the effect of salt formation on them is discussed.

Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane

2020 ◽  
Vol 76 (1) ◽  
pp. 64-68 ◽  
Author(s):  
Hongya Li ◽  
Biao Yan ◽  
Haixia Ma ◽  
Zhiyong Sun ◽  
Yajun Ma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Detonation Velocity ◽  
Theoretical Calculations ◽  
Detonation Pressure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Equivalent Equation ◽  
Experimental Values ◽  
Experimental Density

Bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM, C5H8N8) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group Fdd2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V-shaped molecule with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m ) of BATZM was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 211.19 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m , HT – H 298.15K and ST – S 298.15K of BATZM are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM were estimated using the nitrogen equivalent equation according to the experimental density; BATZM has a higher detonation velocity (7954.87 ± 3.29 m s−1) and detonation pressure (25.72 ± 0.03 GPa) than TNT.

Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate

2020 ◽  
Vol 76 (10) ◽  
pp. 965-971
Author(s):  
Hongya Li ◽  
Biao Yan ◽  
Haixia Ma ◽  
Xiangrong Ma ◽  
Zhiyong Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Detonation Velocity ◽  
Theoretical Calculations ◽  
Detonation Pressure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Equivalent Equation ◽  
Experimental Values ◽  
Experimental Density

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate, BATZM·(NO3)2 or C5H10N8 2+·2NO3 −, was synthesized and its crystal structure determined by single-crystal X-ray diffraction. It crystallizes in the space group Pbcn (orthorhombic) with Z = 4. BATZM·(NO3)2 is a V-shaped molecule where hydrogen bonds form a two-dimensional corrugated sheet with reasonable chemical geometry and no disorder. The specific molar heat capacity (C p,m) of BATZM·(NO3)2 was determined using the continuous C p mode of a microcalorimeter and theoretical calculations, and the C p,m value is 366.14 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of C p,m, HT – H 298.15K and ST – S 298.15K of BATZM·(NO3)2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) were estimated using the nitrogen equivalent equation according to the experimental density; BATZM·(NO3)2 has a higher detonation velocity (7927.47 ± 3.63 m s−1) and detonation pressure (27.50 ± 0.03 GPa) than 2,4,6-trinitrotoluene (TNT). The above results for BATZM·(NO3)2 are compared with those of bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) and bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dihydrochloride (BATZM·Cl2), and the effect of nitrate formation is discussed.

Crystal structure, thermal behaviour and detonation characterization of bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate

2020 ◽  
Vol 76 (9) ◽  
pp. 891-896
Author(s):  
Biao Yan ◽  
Hongya Li ◽  
Haixia Ma ◽  
Xiangrong Ma ◽  
Zhiyong Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Behaviour ◽  
Detonation Pressure ◽  
Amino Group ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Equivalent Equation ◽  
Experimental Density

Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate (BDATZM·H2O or C5H10N10·H2O) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group P-1 (triclinic) with Z = 2. The structure of BDATZM·H2O can be described as a two-dimensional ladder plane with extensive hydrogen bonding and no disorder. The thermal behaviour was studied under non-isothermal conditions by differential scanning calorimetry (DSC) and thermogravimetric/differential thermogravimetric (TG/DTG) methods. The detonation velocity (D) and detonation pressure (P) of BDATZM were estimated using the nitrogen equivalent equation according to the experimental density. A comparison between BDATZM·H2O and bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) was made to determine the effect of the amino group; the results suggest that the amino group increases the hydrophilicity, space utilization and energy, and decreases the thermal stability and symmetry of the resulting compound.

scholarly journals Synthesis, structure and characterization of a new noncentrosymmetric Zn(II) complex with the 2-amino-5-chloropyridine ligand (AClPy)

2014 ◽  
Vol 10 (9) ◽  
pp. 3116-3126 ◽  
Author(s):  
Wijdene Nbili ◽  
Kamel Kaabi ◽  
Valeria Ferretti ◽  
Frederic Lefebvre ◽  
Cherif Ben Nasr
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Mas Nmr ◽  
Coordination Pattern ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
Cp Mas Nmr ◽  
13C Cp Mas Nmr

A new noncentrosymmetric Zn(II) complex with the monodentate ligand 2-amino-5-chloropyridine (AClPy), ZnCl2(C5H5ClN2)2, has been prepared at room temperature and characterized by single crystal X-ray diffraction, 13C CP-MAS-NMR and IR spectroscopies. The basic coordination pattern of the AClPy coordinated metal cations is slighly distorted tetrahedral. The crystal structure is characterized by ZnCl2N2 tetrahedra interconnected via N-H···Cl hydrogen bonds generated by the NH2 amino group to form chains extending along the (a-c) direction. The exocyclic N atom is an electron receiving center, which is consistent with features of imino resonance as evidenced by bond lengths and angles. The crystal structure is stabilized by sets of intra and intermolecular hydrogen bonds. The 13C CP-MAS NMR spectrum is discussed and the vibrational absorption bands are identified by infrared spectroscopy and theoretical calculations.

scholarly journals Structural characterization of quaternary selenites of tungsten(VI), A 2W3SeO12 (A = NH4, Cs, Rb, K or Tl)

2021 ◽  
Vol 77 (4) ◽  
pp. 406-411
Author(s):  
Vineela Balisetty ◽  
Kanamaluru Vidyasagar
Keyword(s):  
Three Dimensional ◽  
Spectroscopic Studies ◽  
Solid State Reactions ◽  
Dimensional Structure ◽  
X Ray Diffraction ◽  
Compound K ◽  
Three Dimensional Structure ◽  
Thermal And Spectroscopic Studies ◽  
Anionic Framework

The quaternary A 2W3SeO12 (A = NH4, Cs, Rb, K or Tl) selenites have been prepared in the form of single crystals by hydrothermal and novel solid-state reactions. They were characterized by X-ray diffraction, thermal and spectroscopic studies. All of them have a hexagonal tungsten oxide (HTO) related [W3SeO12]2− anionic framework with pyramidally coordinated Se4+ ions. The known A 2W3SeO12 (A = NH4, Cs or Rb) compounds are isostructural with the Cs2W3TeO12 compound and have a non-centrosymmetric layered structure containing intra-layer Se—O bonds. The new compound K2W3SeO12(α) is isostructural with the K2W3TeO12 compound and has a centrosymmetric three-dimensional structure containing interlayer Se—O bonds. It is inferred that the new Tl2W3SeO12 compound has the same three-dimensional structure as K2W3SeO12(α).

scholarly journals Synthesis, Spectral, Structural and Thermal Characterization of Inorganic Crystal: Phenyl Trimethylammonium Tetrachlorocobaltate

2019 ◽  
Vol 31 (8) ◽  
pp. 1779-1784
Author(s):  
V. Mohanraj ◽  
R. Pavithra ◽  
M. Thenmozhi ◽  
R. Umarani
Keyword(s):  
Three Dimensional ◽  
Thermal Characterization ◽  
Dimensional Structure ◽  
X Ray Diffraction ◽  
Monoclinic Crystal ◽  
Evaporation Technique ◽  
Ft Ir ◽  
Thermal Stability Of ◽  
Ft Ir Spectroscopy

Phenyl trimethylammonium tetrachlorocobaltate, crystals were grown by slow evaporation technique. The crystal was bright, transparent. The three dimensional structure of the phenyl trimethylammonium tetrachlorocobaltate was obtained from single crystal X-ray diffraction studies. The molecule belongs to monoclinic crystal system with C2/c space group. The presence of functional groups and modes of vibrations were identified by FT-IR spectroscopy. 1H NMR spectroscopy was also used to characterise the compound and the thermal stability of the crystal was established by TGA/DT analysis. This work undergoes phase transition which makes the study interesting.

scholarly journals Serendipitous formation and characterization of K2[Pd(NO3)4]·2HNO3

2019 ◽  
Vol 74 (4) ◽  
pp. 381-387
Author(s):  
Michael Zoller ◽  
Jörn Bruns ◽  
Gunter Heymann ◽  
Klaus Wurst ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Monoclinic Space Group ◽  
Solvothermal Process ◽  
X Ray Diffraction ◽  
Glass Ampoule ◽  
Space Group ◽  
X Ray ◽  
Complex Anions

AbstractA potassium tetranitratopalladate(II) with the composition K2[Pd(NO3)4] · 2HNO3 was synthesized by a simple solvothermal process in a glass ampoule. The new compound crystallizes in the monoclinic space group P21/c (no. 14) with the lattice parameters a = 1017.15(4), b = 892.94(3), c = 880.55(3) Å, and β = 98.13(1)° (Z = 2). The crystal structure of K2[Pd(NO3)4] · 2HNO3 reveals isolated complex [Pd(NO3)4]2− anions, which are surrounded by eight potassium cations and four HNO3 molecules. The complex anions and the cations are associated in layers which are separated by HNO3 molecules. K2[Pd(NO3)4] · 2HNO3 can thus be regarded as a HNO3 intercalation variant of β-K2[Pd(NO3)4]. The characterization is based on single-crystal X-ray and powder X-ray diffraction.

Structural and magnetic characterization of Ho3SbO7 and Dy3SbO7

2001 ◽  
Vol 79 (11-12) ◽  
pp. 1415-1419 ◽  
Author(s):  
T Fennell ◽  
S T Bramwell ◽  
M A Green
Keyword(s):  
Crystal Structure ◽  
Experimental Investigation ◽  
Rare Earth Ions ◽  
X Ray Diffraction ◽  
Magnetic Characterization ◽  
X Ray ◽  
Structural And Magnetic Properties ◽  
Ice Model ◽  
Magnetic Rare Earth

We present an experimental investigation of the structural and magnetic properties of Ho3SbO7 and Dy3SbO7. These compounds adopt the Y3TaO7 structure, space group C2221. The magnetic rare-earth ions occupy an intricate lattice related to the pyrochlore lattice that occurs in Ho2Ti2O7 and Dy2Ti2O7. The crystal structure of Ho3SbO7 is determined by Rietveld refinement of the powder X-ray diffraction pattern at ambient temperature, and that of the Dy analogue is inferred to be similar. Magnetic susceptibility measurements show that Ho3SbO7 and Dy3SbO7 have negative Curie–Weiss temperatures: –8.4 K (Ho) and –9.2 K (Dy). Magnetic transitions have been detected at 2.0 K (Ho) and 3.0 K (Dy). We discuss the results in terms of the ``dipolar spin ice model'' that has been used to describe Ho2Ti2O7 and Dy2Ti2O7. PACS Nos.: 75.25+z, 75.50Ee, 61.10Nz

Structural and IR-spectroscopic characterization of magnesium acesulfamate

2016 ◽  
Vol 71 (1) ◽  
pp. 51-55 ◽  
Author(s):  
Oscar E. Piro ◽  
Gustavo A. Echeverría ◽  
Beatriz S. Parajón-Costa ◽  
Enrique J. Baran
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Elemental Analysis ◽  
Spectroscopic Characterization ◽  
Magnesium Carbonate ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Ir Spectroscopic

AbstractMagnesium acesulfamate, Mg(C4H4NO4S)2·6H2O, was prepared by the reaction of acesulfamic acid and magnesium carbonate in aqueous solution, and characterized by elemental analysis. Its crystal structure was determined by single crystal X-ray diffraction methods. The substance crystallizes in the triclinic space group P1̅ with one molecule per unit cell. The FTIR spectrum of the compound was also recorded and is briefly discussed. Some comparisons with other simple acesulfamate and saccharinate salts are also made.

Synthesis and Characterization of a New Copper(II) Complex with Nadolol, an Aminoalcoholic Beta-blocker. Crystal Structure of Na[Cu(nadololate)(CO3)] · H2O

2008 ◽  
Vol 63 (5) ◽  
pp. 543-547 ◽  
Author(s):  
Inés Viera ◽  
Laura Domínguez ◽  
Javier Ellena ◽  
María H. Torre
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectroscopy ◽  
Copper Complex ◽  
Beta Blocker ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
Spectroscopy Analysis ◽  
X Ray

This work reports the synthesis and characterization of a new copper complex with nadolol, a betablocker aminoalcohol. The stoichiometry found was Na[Cu(nadololate)(CO3)] · H2O. Electronic and vibrational spectroscopy analysis was performed, and the crystal structure of Na[Cu(nadololate)-(CO3)] · H2O was determined by X-ray diffraction.

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