A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F09%3A00008584" target="_blank" >RIV/00216275:25310/09:00008584 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity

Original language description

The values of bond dissociation energies, BDE, of the weakest N?N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. The relationships found between the BDE values and logarithms of impact sensitivity of these nitramines, expressed as drop energy, Edr, are not unambiguous. Replacement of these BDE values by the BDE/Etotal ratio has not resulted in any simplification of the said relationships, but their quality improved, particularly with application of the UB3LYP/6-31+G* // PM3 (UHF) method. The reason of ambiguity of the relationships found mainly lies in real conformation of the respective molecules and intermolecular force effects in real molecular crystal, which are included in neither of the two calculation methods.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Name of the periodical

Journal of Energetic Materials

ISSN

0737-0652

e-ISSN

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Volume of the periodical

27

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

17

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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