Detail publikace

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.

Originální název

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

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova v angličtině

electronic charges, nitro groups, impact sensitivity, polynitro arenes

Autoři

Zeman, S., Huczala, R., Friedl, Z.

Rok RIV

2002

Vydáno

4. 4. 2002

Nakladatel

University of Pardubice

Místo

Pardubice

ISBN

80-7194-435-1

Kniha

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

Strany od

426

Strany do

433

Strany počet

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"
}