Publikace detail

Electronics Charges at Nitrogen Atoms of Primarily Split Off Nitro Groups Versus Sensitivities of some Nitramines

Autoři: Zeman Svatopluk | Friedl Zdeněk

Rok: 2003

Druh publikace: kapitola v odborné knize

Název zdroje: Theory and Practice of Energetic Materials, Part B, Vol. V

Název nakladatele: Science Press

Místo vydání: Beijing, Čína/ New York, USA

Strana od-do: 710-717

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
cze	Electronics Charges at Nitrogen Atoms of Primarily Split Off Nitro Groups Versus Sensitivities of some Nitramines	Electronic charges q at nitrogen atoms of 15 nitramines were calculated by means of ab initio DFT B3LYP/6-31G** method. The relationships have been confirmed between initiation characteristics of the nitramine and q values for primarily split off nitro groups. These relationships directly specify the most reactive nitro groups of corresponding molecules in their initiation and detonation.	impact sensitivity;electric spark sensitivity;detonation;Mulliken B3LYP charges; nitramines
eng	Electronics Charges at Nitrogen Atoms of Primarily Split Off Nitro Groups Versus Sensitivities of some Nitramines	Electronic charges q at nitrogen atoms of 15 nitramines were calculated by means of ab initio DFT B3LYP/6-31G** method. The relationships have been confirmed between initiation characteristics of the nitramine and q values for primarily split off nitro groups. These relationships directly specify the most reactive nitro groups of corresponding molecules in their initiation and detonation.	impact sensitivity;electric spark sensitivity;detonation;Mulliken B3LYP charges; nitramines

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