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
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"
}