Comment on “Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives”

Muravyev, Nikita V.; Пивкина, Алла Н.; Kiselev, Vitaly G.

doi:10.1021/acs.jced.6b00483

Cited by 22 publications

(17 citation statements)

References 9 publications

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“…The main source of uncertainties in the

values is obviously the use of empirical estimations of the sublimation enthalpies

. We also compared the empirical values of

with the experimental values for 1 , 2 , and 13 obtained from thermogravimetry experiments [ 59 ]. In line with the above-discussed uncertainties, the average discrepancy was around 20 kJ mol −1 .…”

Section: Resultsmentioning

confidence: 99%

Nitro-, Cyano-, and Methylfuroxans, and Their Bis-Derivatives: From Green Primary to Melt-Cast Explosives

et al. 2020

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In the present work, we studied in detail the thermochemistry, thermal stability, mechanical sensitivity, and detonation performance for 20 nitro-, cyano-, and methyl derivatives of 1,2,5-oxadiazole-2-oxide (furoxan), along with their bis-derivatives. For all species studied, we also determined the reliable values of the gas-phase formation enthalpies using highly accurate multilevel procedures W2-F12 and/or W1-F12 in conjunction with the atomization energy approach and isodesmic reactions with the domain-based local pair natural orbital (DLPNO) modifications of the coupled-cluster techniques. Apart from this, we proposed reliable benchmark values of the formation enthalpies of furoxan and a number of its (azo)bis-derivatives. Additionally, we reported the previously unknown crystal structure of 3-cyano-4-nitrofuroxan. Among the monocyclic compounds, 3-nitro-4-cyclopropyl and dicyano derivatives of furoxan outperformed trinitrotoluene, a benchmark melt-cast explosive, exhibited decent thermal stability (decomposition temperature >200 °C) and insensitivity to mechanical stimuli while having notable volatility and low melting points. In turn, 4,4′-azobis-dicarbamoyl furoxan is proposed as a substitute of pentaerythritol tetranitrate, a benchmark brisant high explosive. Finally, the application prospects of 3,3′-azobis-dinitro furoxan, one of the most powerful energetic materials synthesized up to date, are limited due to the tremendously high mechanical sensitivity of this compound. Overall, the investigated derivatives of furoxan comprise multipurpose green energetic materials, including primary, secondary, melt-cast, low-sensitive explosives, and an energetic liquid.

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“…The main source of uncertainties in the

values is obviously the use of empirical estimations of the sublimation enthalpies

. We also compared the empirical values of

Section: Resultsmentioning

confidence: 99%

Nitro-, Cyano-, and Methylfuroxans, and Their Bis-Derivatives: From Green Primary to Melt-Cast Explosives

et al. 2020

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“…In the most cases, this value is obtained as a combination of the gas‐phase formation enthalpy calculated quantum chemically and the for sublimation enthalpy estimated using the empirical Westwell formula [19] (often called a Trouton's law). The analysis of thermochemical data shows [20, 21] that the error of the reported enthalpies can be as high as 100 kJ mol −1 . Therefore, a natural question is: what accuracy of Δ f H m 0 (s) is essential for the calculations of energetic performance?…”

Section: Compound[a][2] Formula Density Enthalpy Of Formation Detonation Velocity Vdet Km S−1 G Cm−3[2] Kj Mol−1[2] Explo5[2] Kj Pl Bmentioning

confidence: 99%

What Shall We Do with the Computed Detonation Performance? Comment on “1,3,4‐Oxadiazole Bridges: A Strategy to Improve Energetics at the Molecular Level”

Muravyev

2021

Angewandte Chemie

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“…In all, there is a large deviation to the enthalpy of formation of FOX-7, based on the usually idealized reaction equation. , So we also can conclude that calculating the enthalpy of formation is not reliable by the determination of combustion heat (energy of combustion) for these nitro compounds (energetic materials), using the idealized reaction equation (N 2 as product).…”

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confidence: 91%

Reply to “Comment on ‘Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives’”

Sun¹,

Xu²,

Ren³

et al. 2016

J. Chem. Eng. Data

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Comment on “Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives”

Cited by 22 publications

References 9 publications

Nitro-, Cyano-, and Methylfuroxans, and Their Bis-Derivatives: From Green Primary to Melt-Cast Explosives

Nitro-, Cyano-, and Methylfuroxans, and Their Bis-Derivatives: From Green Primary to Melt-Cast Explosives

What Shall We Do with the Computed Detonation Performance? Comment on “1,3,4‐Oxadiazole Bridges: A Strategy to Improve Energetics at the Molecular Level”

Reply to “Comment on ‘Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives’”

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