Publication detail
High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential
BARTOŠKOVÁ, M. FRIEDL, Z.
Original Title
High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential
Type
conference paper
Language
English
Original Abstract
To characterize explosive properties of high-nitrogen energetic compounds the heats of formation, either in the gas or solid state, are mostly used. Their relationship with the number of nitrogen atoms involved is common knowledge and can not add any new information. On the other hand the very promising QSPR approach utilizes the molecular surface electrostatic potential V(r). In this work we calculated by DFT B3PW91/cc-pVTZ method 11 azines and 9 azoles, respectively, and constructed their gas phase heats of formation df H(298,g) by means of isodesmic reaction approach. Alternatively, we have compared previous values with data obtained from thermochemical G recipes. Acquired gas phase df H(298,g) were correlated with molecular surface electrostatic potentials VS,max , VS,min and VS,summa which were calculated by B3LYP/6-31G(d,p) method. It is shown that the VS(ring) electrostatic potentials describe most precisely the respective structures of high-nitrogen cumulated heteroaromatics and their thermodynamic properties as well.
Keywords
high-nitrogen compounds, azines, azoles, heat of formation, molecular surface electrostatic potential
Authors
BARTOŠKOVÁ, M.; FRIEDL, Z.
RIV year
2012
Released
18. 4. 2012
Publisher
University of Pardubice
Location
Pardubice
ISBN
9788073954802
Book
Proceedings of the 15 th Seminar on New Trends in Research of Energetic Materials
Edition number
2012
Pages from
444
Pages to
449
Pages count
6
BibTex
@inproceedings{BUT93066,
author="Monika {Bartošková} and Zdeněk {Friedl}",
title="High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential",
booktitle="Proceedings of the 15 th Seminar on New Trends in Research of Energetic Materials",
year="2012",
number="2012",
pages="444--449",
publisher="University of Pardubice",
address="Pardubice",
isbn="9788073954802"
}