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Quantum-chemical modeling of thermochemical properties of molecules of high-energy tetrazines
V. M. Volokhova, E. S. Amosovaa, A. V. Volokhova, T. S. Zyubinaa, D. B. Lemperta, L. S. Yanovskiyabc, D. A. Varlamova a Institute of Problems of Chemical Physics of the Russian Academy of Sciences (av. acaf. Semenov 1, Chernogolovka, Moscow Region, 142432 Russia)
b Moscow Aviation Institute (National Research University) (av. Volokolamskoye 4, Moscow, 125993 Russia)
c The P.I. Baranov Central Institute of Aviation Motor Development
(str. Aviamotornaya 2, Moscow, 111116 Russia)
Abstract:
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.
Keywords:
quantum-chemical calculations, Gaussian package, enthalpy of formation, high-enthalpy compounds, IR spectra of gaseous molecules, combined G4 and G4(MP2) methods.
Received: 11.05.2021
Citation:
V. M. Volokhov, E. S. Amosova, A. V. Volokhov, T. S. Zyubina, D. B. Lempert, L. S. Yanovskiy, D. A. Varlamov, “Quantum-chemical modeling of thermochemical properties of molecules of high-energy tetrazines”, Vestn. YuUrGU. Ser. Vych. Matem. Inform., 10:2 (2021), 82–96
Linking options:
https://www.mathnet.ru/eng/vyurv260 https://www.mathnet.ru/eng/vyurv/v10/i2/p82
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