Models for unimolecular reactions in the solid phase and stability prediction of energetic compounds in the condensed state

Манелис, Г. Б.; Назин, Г. М.; Прокудин, В. Г.

doi:10.1007/s11172-011-0215-7

Cited by 19 publications

(12 citation statements)

References 3 publications

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“…For reactions of the homolytic type (for example, the elimination of the NO 2 group), when the formation of a transition state is not accompanied by a significant change in the dipole moment, the relation k g ≈ k liq is fulfilled. In turn, the rate constant k liq is related to k s , and usually k liq /k s ≈ 100 [5]. Thus, for homolytic reactions, the ratio k g /k s is usually 100.…”

Section: Resultsmentioning

confidence: 99%

“…The first successful attempt in this direction was undertaken in the work of W. Bohn (see review [5]) when considering the decomposition of organic compounds. Bohn's model is based on a series of postulates.…”

Section: Resultsmentioning

confidence: 99%

“…For MBs, the shape of which differs from a cube, and for smaller MBs, this value will be even smaller. However, it was experimentally established [5] that for all compounds with T m > 150°C, for which L can be expected to be large, the value of K s is 100 or slightly higher. Apparently, Bohn's postulates are not strictly fulfilled.…”

Section: Resultsmentioning

confidence: 99%

“…All factors affecting the rate of decomposition of solids have long been known, and this information can be used to select the most accurate values of the kinetic parameters from the available published data. The molten cell model developed relatively recently (see review [5]), which describes the course of monomolecular reactions in molecular crystals, can be help determine k 1 in the solid phase. This model provides a quantitative relationship between the decomposition rate constants in the liquid and solid phases, k liq and k s , which can be used to find the latter without resorting to an experiment in the solid phase.…”

Section: Introductionmentioning

confidence: 99%

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Determination of the Thermal Stability of Explosives

Назин

Korsunskiy

2021

Russ. J. Phys. Chem. B

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In the representation of the rate constant k 1 of the first, noncatalytic stage of decomposition, the reference series method is developed to determine the thermal stability of explosives at temperatures below 100°C. To determine k 1 at low temperatures, the most accurate published data on the kinetic parameters of decomposition in liquid or solid states and the known quantitative relations between the k 1 values in the liquid and solid phases are used.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Determination of the Thermal Stability of Explosives

Назин

Korsunskiy

2021

Russ. J. Phys. Chem. B

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“…Along with the non‐isothermal conditions, the studies in the majority of these works were carried out in the solid phase. The study of the solid‐phase thermolysis does not provide information about elementary reactions of an isolated molecule because of the strong influence of the crystal field on the kinetics [17, 18].…”

Section: Introductionmentioning

confidence: 99%

New Thermolysis Routes of Diaminodinitroethylene (DADNE)

Krisyuk

Sypko

2021

Propellants Explo Pyrotec

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Primary steps of thermolysis of the promising high‐energy compound 1,1‐diamino‐2,2‐dinitroethylene (DADNE or FOX‐7) were studied by the quantum‐chemical methods using the PBE0 hybrid functional in the cc‐pVDZ basis set and the coupled‐cluster method at the CCSD/aug‐cc‐pVDZ level. A series of thermal decomposition reactions were studied. The reactions proceeding via hydrogen transfer from the amino group to carbon, along with four variants of transformations of the aci form of DADNE insufficiently studied earlier, are shown to be the most energetically favorable channels of the DADNE thermal decomposition. The activation enthalpies ΔHa of all these channels are close to the most reliable experimental values which are in the range of 190–200 kJ mol−1.

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Ionic Liquids as Unique Solvents in One‐Pot Synthesis of 4‐(N,2,2,2‐Tetranitroethylamino)‐3‐R‐Furazans

Sheremetev

Aleksandrova

Палысаева

et al. 2013

Chemistry A European J

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An efficient two-step one-pot protocol for the synthesis of N-nitrated trinitroethylamino furazans in an ionic liquid has been developed involving the condensation of aminofurazans with trinitroethanol and the N-nitration of an intermediate Mannich base. Trinitroethylnitramino derivatives have been synthesized and characterized by multinuclear NMR spectroscopy and X-ray crystallography. A role of the N,2,2,2-tetranitroethylamino group for stabilization of the high-density crystal-packing motif is described. The performance calculations gave detonation pressures and velocities for the furazan derivatives in a range of about 31-36 GPa and 8330-8745 ms(-1), respectively, which makes them competitive energetic materials. Furthermore, due to the positive oxygen balance, the compounds could be potential oxidizers for energetic formulations.

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Models for unimolecular reactions in the solid phase and stability prediction of energetic compounds in the condensed state

Cited by 19 publications

References 3 publications

Determination of the Thermal Stability of Explosives

Determination of the Thermal Stability of Explosives

New Thermolysis Routes of Diaminodinitroethylene (DADNE)

Ionic Liquids as Unique Solvents in One‐Pot Synthesis of 4‐(N,2,2,2‐Tetranitroethylamino)‐3‐R‐Furazans

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