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The Relationship Between the Heats of Formation and the Molecular Electrostatic Potentials of Polyazaarenes

Bartošková M., Friedl Z.

Central European Journal of Energetic Materials

2013

Vol. 10, no. 1

103--112

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 Δf H°(298,g) by means of the isodesmic reaction approach. The acquired gas phase heats of formation Δf 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.

C-Phosphorylated Azoles

Pinchuk A., Yurchenko A. A., Oshovsky G. V., Zarudnitskii E. V., Pushechnikov A. O., Tolmachev A. A.

Polish Journal of Chemistry

2001

Vol. 75, nr 8

1137-1146

A method of phosphorylation of heterocycles incorporating 1,3-azole moiety with phosphorus( III) halides is elaborated. As a result, previously unknown azolyldihalogenphosphines are prepared. Influence of heteroatom and quantity of nitrogen atoms in a cycle on the activity of azoles is studied. Reaction of 5-aminopyrazole derivatives with phosphorus(III) halides affords novel phosphorus-containing bi- and tricyclic fused systems

Azoles. Part 46 [1]. Uncommon Products from the Reactions of Some Nitroazoles with Tertiary Carbanions

Bernard M.

Polish Journal of Chemistry

2001

Vol. 75, nr 10

1465-1474

Some unusual products, like dimers, rotamers and ketone, were isolated from the reaction mixtures of vicarious nucleophilic substitution, involving nitroazoles and tertiary carbanions. Possible pathways of their formation are discussed.