Novel synthesis of 2,2-bis(2-methoxy-1-oxidodiazenyl)ethylnitramines via the relative ethyl trifluoroacetate

Zyuzin, I. N.

doi:10.1007/s11172-020-2984-3

Cited by 9 publications

(2 citation statements)

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“…[ 5–9 ] Some new ADOs have been proposed as components of EM, including those containing other energy‐intensive groups. [ 10–17 ]…”

Section: Introductionmentioning

confidence: 99%

“…[5][6][7][8][9] Some new ADOs have been proposed as components of EM, including those containing other energy-intensive groups. [10][11][12][13][14][15][16][17] Thermal stability is one of the most important characteristics of potential components of energy materials. Therefore, already at the initial stage of work with ADO in the Institute of Problems of Chemical Physics of the Russian Academy of Sciences, one of the authors of this article (I.N.…”

Section: Introductionmentioning

confidence: 99%

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Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms

Krisyuk

Sypko

Zyuzin

2022

J of Physical Organic Chem

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The thermolysis mechanism of two members of the 2-alkoxydiazene-1-oxide class of compounds -1-methyl-2-methoxydiazene-1-oxide (1) and 2-methoxy-1-neopentyldiazene-1-oxide (2) was studied by quantum chemical methods. Calculations were performed using coupled clusters method at the CCSD and CCSD(T) level using the aug-cc-pVDZ and aug-cc-pVTZ basis sets. It was shown that the mechanism of thermal decomposition of compounds 1 and 2 is similar and occurs via two competing channelsvia homolytic N-OCH 3 bond cleavage and via intramolecular nucleophilic substitution at the methoxyl carbon atom. The calculated values of the activation enthalpies for both compounds are close (ΔН а ‡ is in the range of 200-210 kJ/mol) and practically coincide with the experimental activation energies obtained earlier. The main thermolysis products predicted theoretically correspond to the thermal decomposition products of compounds 1 and 2 that have been observedexperimentally.

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“…[ 5–9 ] Some new ADOs have been proposed as components of EM, including those containing other energy‐intensive groups. [ 10–17 ]…”

Section: Introductionmentioning

confidence: 99%