Computer Design of Structure of Molecules of High-Energy Tetrazines. Calculation of Thermochemical Properties.

The article presents high-performance calculations, using quantum chemical ab initio methods, of thermochemical characteristics of 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 2 . The IR absorption spectra, structural parameters and atomic displacements for the most intense vibrations, as well as the enthalpies of formation are provided in the article. The calculations were performed at the B3LYP/6-311+G(2d,p) level and using the combined methods CBS-4M and G4 within the Gaussian 09 application package (Linda paralellization). It is shown that the enthalpy of formation depends on the molecule structure.