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"
}