N‒N Bond Lengths and the Initiation Reactivity (Sensitivity) of Nitramines

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F20%3A39914302" target="_blank" >RIV/00216275:25310/20:39914302 - isvavai.cz</a>

Result on the web

<a href="http://www.wydawnictwa.ipo.waw.pl/cejem/Vol-17-Number2-2020/CEJEM_01089.pdf" target="_blank" >http://www.wydawnictwa.ipo.waw.pl/cejem/Vol-17-Number2-2020/CEJEM_01089.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.22211/cejem/122723" target="_blank" >10.22211/cejem/122723</a>

Result language

angličtina

Original language name

N‒N Bond Lengths and the Initiation Reactivity (Sensitivity) of Nitramines

Original language description

On 16 selected nitramines, it is shown that an increase in the energy content of their molecules (represented by enthalpies of formation) is connected with an increase in the lengths of the longest N‒N bonds in their molecules. These lengths are directly proportional to the activation energies of the low-temperature thermal decomposition of pure nitramines in all states of matter of this reaction. Raising the energy content leads also to a reduction in the rate constants of thermal decomposition. Both of these facts are in contrast with expectations and also with similar published findings about the 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 the nitramines studied and the length of the longest N‒N bonds in their molecules is not completely clear. Such lengths cannot be a measure of impact sensitivity, because the longest N‒N bond might be stabilized by a suitable intermolecular interaction with the adjacent molecule in the crystal lattice

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Central European Journal of Energetic Materials

ISSN

1733-7178

e-ISSN

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Volume of the periodical

17

Issue of the periodical within the volume

2

Country of publishing house

PL - POLAND

Number of pages

32

Pages from-to

169-200

UT code for WoS article

000544036000001

EID of the result in the Scopus database

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