Detail publikace

High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential

BARTOŠKOVÁ, M. FRIEDL, Z.

Originální název

High-nitrogen heteroaromatics: Relationship between heat of formation and molecular electrostatic potential

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

BARTOŠKOVÁ, M.; FRIEDL, Z.

Rok RIV

2012

Vydáno

18. 4. 2012

Nakladatel

University of Pardubice

Místo

Pardubice

ISBN

9788073954802

Kniha

Proceedings of the 15 th Seminar on New Trends in Research of Energetic Materials

Číslo edice

2012

Strany od

444

Strany do

449

Strany počet

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"
}