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Cited by 13 publications
(5 citation statements)
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“…Note that our calculations do not support the mechanistic assumptions made before on the primary decomposition channel of 5-ADP and polynitro pyrazole congeners (Schemes 1, 2 and 4). 37,39,40,[42][43][44][45] On the contrary, the present results agree with the mechanism proposed earlier for 3,5-dinitropyrazole (Scheme 3). 41 Furthermore, the radical R7 turned out to be very stable kinetically with respect to monomolecular decomposition (Fig.…”
Section: Discussion On the Experimental And Computational Data And Th...supporting
confidence: 93%
See 2 more Smart Citations
“…Note that our calculations do not support the mechanistic assumptions made before on the primary decomposition channel of 5-ADP and polynitro pyrazole congeners (Schemes 1, 2 and 4). 37,39,40,[42][43][44][45] On the contrary, the present results agree with the mechanism proposed earlier for 3,5-dinitropyrazole (Scheme 3). 41 Furthermore, the radical R7 turned out to be very stable kinetically with respect to monomolecular decomposition (Fig.…”
Section: Discussion On the Experimental And Computational Data And Th...supporting
confidence: 93%
“…In contrast to above discussed results, on the basis of isothermal manometry studies, Prokudin et al 42,43 hypothesized a primary decomposition reaction of a series of di-and trinitropyrazole derivatives to be analogous to that of nitroalkenes, viz., an intramolecular oxidation (Scheme 4). In the latter case, the authors also noted a strong self-acceleration attributed to the catalytic action of the condensed products.…”
Section: Introductionmentioning
confidence: 92%
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“…The Prokudin group's study showed that the thermal decomposition of the nitropyrazole derivatives may start from the intramolecular oxidation of the adjacent carbon atom by the nitro group, which proceeds via a strongly polarized cyclic four-membered transition state. [32] These reported mechanisms from the literature indicate that the pyrolysis of the nitropyrazole derivatives may include different kinds of pathways, such as hydrogen shift, the elimination of N 2, as well as internal redox reactions. To further prove the results obtained from the in situ FTIR spectroscopy experiments and calculations based on the ReaxFF force field, the DSC-TG-FTIR-MS quadruple technology [33] was then applied to perform the real-time and continuous analysis of the gaseous products during the pyrolysis of LLM-116 and LLM-226.…”
Section: 𝐸 = 𝐸 + 𝐸 + 𝐸 + 𝐸 + 𝐸 + 𝐸 + 𝐸 + 𝐸mentioning
confidence: 99%
“…Pyrazoles are one of the important classes of compounds [4][5][6][7]. These compounds can be widely used in medicine, pesticides, photosensitive materials, fine chemicals [8][9][10].…”
Section: Commentmentioning
confidence: 99%