Quantum-chemical modeling of thermochemical properties of molecules of high-energy tetrazines

V. M. Volokhov ; E. S. Amosova ; A. V. Volokhov ; T. S. Zyubina ; D. B. Lempert ; L. S. Yanovskiy ; D. A. Varlamov

Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ Vyčislitelʹnaâ matematika i informatika, Tome 10 (2021) no. 2, pp. 82-96

Résumé

The article presents the results of calculations of structural and thermochemical characteristics of a number of potentially high-energy compounds C$_{2}$N$_{6}$O$_{4}$, C$_{2}$N$_{6}$O$_{5}$, C$_{2}$N$_{6}$O$_{6}$, C$_{2}$H$_{2}$N$_{6}$O$_{4}$, C$_{3}$HN$_{7}$O$_{6}$, C$_{3}$HN$_{7}$O$_{4}$F$_{2}$, C$_{4}$N$_{10}$O$_{12}$, C$_{3}$HN$_{6}$O$_{4}$F, C$_{4}$N$_{10}$O$_{8}$F$_{4}$, C$_{4}$N$_{8}$O$_{8}$F using quantum chemical ab initio methods. Quantum-chemical modeling has been performed using the GAUSSIAN 09 applied software package. Using the B3LYP hybrid density functional, the search for the optimal molecular geometry has been carried out, the IR absorption spectra, structural parameters and atomic displacements for the most intense vibrations have been calculated. The enthalpies of formation (EO) have been obtained by the atomization method and are provided in the article. The calculations have been performed using the combined G4(MP2) and G4 methods within the Gaussian 09 application package. It is shown that the enthalpy of formation depends on the molecule structure. Examples of the used computational configurations based on several computational resources are given, some features of the calculations are described. Comparison of time costs and errors is made when using different methods on the same structures.

Détail

Keywords: quantum-chemical calculations, Gaussian package, high-enthalpy compounds, IR spectra of gaseous molecules, combined G4 and G4(MP2) methods.
Mots-clés : enthalpy of formation