Citlivost k elektrické jiskře nitraminů. Část I. Aspekty molekulární truktury

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Eletric Spark Sensitivity of Nitramines. Part I. Aspects of Molecular Structure

Popis výsledku v původním jazyce

An ESZ KTTV instrument of a new, relatively simple construction has been applied to determination of electric spark sensitivity (EES) of 16 nitramines. Results obtained are compared with those from measurements by means of older RDAD instrument. Attention was focused both on the relationships between the EES values from both the instruments and theoretical B3LYP/6-311+G(d,p) N-NO2 bond dissociation energies, B3LYP/6-31G(d,p) Mulliken net charges of the nitro group, heats of fusion and 15N NMR chemical shifts of the nitrogen atoms of the most reactive nitro groups, respectively. It is stated a larger difference between results of both instruments. The EES values from both the instruments correlate with such characteristics of molecular structure which correspond to the primarily leaving nitro group in the nitramine molecule. It has been found that these relationships for ESZ KTTV results are strongly affected by molecular structure factors. It is also pointed out that the dislocations i

Název v anglickém jazyce

Eletric Spark Sensitivity of Nitramines. Part I. Aspects of Molecular Structure

Popis výsledku anglicky

An ESZ KTTV instrument of a new, relatively simple construction has been applied to determination of electric spark sensitivity (EES) of 16 nitramines. Results obtained are compared with those from measurements by means of older RDAD instrument. Attention was focused both on the relationships between the EES values from both the instruments and theoretical B3LYP/6-311+G(d,p) N-NO2 bond dissociation energies, B3LYP/6-31G(d,p) Mulliken net charges of the nitro group, heats of fusion and 15N NMR chemical shifts of the nitrogen atoms of the most reactive nitro groups, respectively. It is stated a larger difference between results of both instruments. The EES values from both the instruments correlate with such characteristics of molecular structure which correspond to the primarily leaving nitro group in the nitramine molecule. It has been found that these relationships for ESZ KTTV results are strongly affected by molecular structure factors. It is also pointed out that the dislocations i

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

2006

Kód důvěrnosti údajů

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

Název periodika

Central European Journal of Energetic Materials

ISSN

1733-7178

e-ISSN

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Svazek periodika

3

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

PL - Polská republika

Počet stran výsledku

18

Strana od-do

27-44

Kód UT WoS článku

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EID výsledku v databázi Scopus

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