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"
}