Relationships between electronic charges at nitrogen atoms of primarily split off nitro groups and impact sensitivity of some polynitro arenes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F02%3APU34156" target="_blank" >RIV/00216305:26310/02:PU34156 - 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

Relationships between electronic charges at nitrogen atoms of primarily split off nitro groups and impact sensitivity of some polynitro arenes

Original language description

Electronic charges q at nitrogen atoms of eight polynitro arenes were calculated by means of ab initio DFT B3LYP/6-31G** and semiempirical AM1 methods. The relationships have been confirmed between impact sensitivities of the arenes and q values for primarily split off nitro groups. These relationships directly specify the most reactive nitro groups of molecules with trinitrophenyl building units in the initiation by impact.

Czech name

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Czech description

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Type

D - Article in proceedings

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

2002

Confidentiality

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

Article name in the collection

Proceedings of the 5th Seminar New Trend in Research of Energetic Materials

ISBN

80-7194-435-1

ISSN

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e-ISSN

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Number of pages

8

Pages from-to

426-433

Publisher name

University of Pardubice

Place of publication

Pardubice

Event location

Pardubice

Event date

Apr 24, 2002

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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