N-N Bond Lengths and Initiation Reactivity of Nitramines

• Autorzy: Zeman Svatopluk , Atalar Taner , Růžička Aleš

Identyfikatory

DOI

10.22211/cejem/122723

• Języki publikacji: EN

Abstrakty

EN

For the 16 selected nitramines, it is shown that an increase in the energy content of these molecules (represented by enthalpies of formation) is connected with an increase in the lengths of the longest N–N bonds in the molecules. These lengths are directly proportional to the activation energies of the low-temperature thermal decomposition of the pure nitramines in all states of matter for this reaction. Raising the energy content also leads to reductions in the rate constants of thermal decomposition. Both of these facts are in contrast to expectations and also with similar published findings concerning thermal decomposition of nitramines in solution, which can be explained by the solvation effect and termination of the emerging aza-radicals in solutions. The calculated dissociation energies of the weakest N–N bonds yielded a relatively good reciprocal conformity with the lengths of the longest N–N bonds of the nitramines studied, especially when using the UB3LYP/6-31G* method. The relationship between the impact sensitivity of these nitramines and the lengths of their longest N–N bond is not completely clear. Such lengths cannot be a measure of impact reactivity, because the longest N–N bond might be stabilized in some cases by suitable intermolecular interactions with adjacent molecules in the crystal lattice.

Słowa kluczowe

EN

bond length; impact sensitivity; nitramines; reactivity; thermal decomposition; X-ray analysis

• Wydawca: Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2020
• Tom: Vol. 17, no. 2
• Strony: 169--200
• Opis fizyczny: Bibliogr. 83 poz., rys., tab.

Twórcy

autor

Zeman Svatopluk

• Faculty of Chemical Technology, University of Pardubice, CZ-532 10 Pardubice, Czech Republic

autor

Atalar Taner

• TÜBİTAK SAGE, Mamak, 06261 Ankara, Turkey

autor

Růžička Aleš

• Faculty of Chemical Technology, University of Pardubice, CZ-532 10 Pardubice, Czech Republic

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).