Publication detail
Relationships between electronic charges at nitrogen atoms of primarily split off nitro groups and impact sensitivity of some polynitro arenes
Zeman, S., Huczala, R., Friedl, Z.
Original Title
Relationships between electronic charges at nitrogen atoms of primarily split off nitro groups and impact sensitivity of some polynitro arenes
Type
conference paper
Language
English
Original Abstract
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.
Key words in English
electronic charges, nitro groups, impact sensitivity, polynitro arenes
Authors
Zeman, S., Huczala, R., Friedl, Z.
RIV year
2002
Released
4. 4. 2002
Publisher
University of Pardubice
Location
Pardubice
ISBN
80-7194-435-1
Book
Proceedings of the 5th Seminar New Trend in Research of Energetic Materials
Pages from
426
Pages to
433
Pages count
8
BibTex
@inproceedings{BUT7136,
author="Svatopluk {Zeman} and Radim {Huczala} and Zdeněk {Friedl}",
title="Relationships between electronic charges at nitrogen atoms of primarily split off nitro groups and impact sensitivity of some polynitro arenes",
booktitle="Proceedings of the 5th Seminar New Trend in Research of Energetic Materials",
year="2002",
pages="8",
publisher="University of Pardubice",
address="Pardubice",
isbn="80-7194-435-1"
}