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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Journal of Energetic Materials

ISSN

0737-0652

e-ISSN

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Svazek periodika

27

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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