Relationship between heat of formation and molecular electrostatic potential of high-nitrogen azines

článek ve sborníku ve WoS nebo Scopus

angličtina

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 B3W91/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,suma 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.

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

BARTOŠKOVÁ, M.; FRIEDL, Z.

2012

16. 2. 2012

Fakulta chemická

Brno

9788021444263

Studentská odborná konference CHEMIE A SPOLEČNOST, Sborník abstraktů

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