Publication detail

The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes

BARTOŠKOVÁ, M. FRIEDL, Z.

Original Title

The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes

Type

journal article - other

Language

English

Original Abstract

In order to characterize the explosive properties of high-nitrogen, energetic compounds, the heats of formation, either in the gas or the solid state, are often used as preliminary data. Their relationship to the number of nitrogen atoms involved is usually known, so exploring it cannot furnish any new information. However, the very promising, quantitative structure property relationship (QSPR) approach utilizes the molecular surface electrostatic potential V(r). We have therefore performed calculations for 12 azines and 10 azoles by the DFT B3PW91/cc-pVTZ method, and constructed their gas phase heats of formation df H(298,g) by means of the isodesmic reaction approach. The acquired gas phase heats of formation df H(298,g) were correlated with the molecular surface electrostatic potentials VS,max, VS,min, and VS(ring), which were calculated by the B3LYP/6-31G(d,p)//B3PW91/cc-pVTZ method. It is shown that the VS(ring) electrostatic potential describes very precisely the structures of high-nitrogen N-heteroaromatics, with both consecutive and isolated nitrogen atoms, and their thermodynamic properties.

Keywords

high-nitrogen compounds, azines, azoles, heat of formation, molecular surface electrostatic potential

Authors

BARTOŠKOVÁ, M.; FRIEDL, Z.

RIV year

2013

Released

2. 3. 2013

Publisher

INSTITUTE OF INDUSTRIAL ORGANIC CHEMISTRY

Location

Warsaw

ISBN

1733-7178

Periodical

Central European Journal of Energetic Materials

Year of study

10

Number

1

State

Republic of Poland

Pages from

103

Pages to

112

Pages count

9

URL

http://www.wydawnictwa.ipo.waw.pl/cejem/vol-10-1-2013/index.html

BibTex

@article{BUT98575,
  author="Monika {Bartošková} and Zdeněk {Friedl}",
  title="The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes",
  journal="Central European Journal of Energetic Materials",
  year="2013",
  volume="10",
  number="1",
  pages="103--112",
  issn="1733-7178",
  url="http://www.wydawnictwa.ipo.waw.pl/cejem/vol-10-1-2013/index.html"
}