2015. 56, 5 UDC 541.6:548.737 THEORETICAL INVESTIGATION ON THE NITROGEN-RICH ENERGETIC COMPOUND 5-NITRO-2-NITRATOMETHYL-1,2,3,4-TETRAZOLE X.-Y. Gong1, X.-H. Li1,2, R.-Z. Zhang1 1College of Physics and Engineering, Henan University of Science and Technology, Luoyang, P.R. China E-mail: lorna639@126.com Received December, 8, 2013 2Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang, China Revised — March, 26, 2014 Based on the full optimized molecular geometric structures at the B3LYP/cc-pVTZ level, a new designed compound 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole is investigated in order to look for high energy density compounds (HEDCs). <...> The IR spectrum, the heat of formation (HOF), and frontier molecular orbitals are predicted. <...> The detonation velocity and pressure are evaluated using Kamlet—Jacobs equations based on the theoretical density and condensed HOF. <...> The bond dissociation energies (BDEs) and bond orders for the weakest bonds are analyzed to investigate the thermal stability of the title compound. <...> DOI: 10.15372/JSC20150504 Keywords: density functional theory, detonation performance, bond dissociation energy, 5-nitro-2-nitratomethyl-1,2,3, 4-tetrazole, frontier molecular orbital. <...> INTRODUCTION The design of nitrogen-rich energetic compounds and highly energetic materials for possible military application has been focused because of their high positive heats of formation (the number of nitrogen atoms linked together is directly proportional to the performance of the compound) [ 1, 2 ]. <...> Tetrazoles are typical high-nitrogen compounds with a high nitrogen content (80 %), possess a high positive heat of formation (HOF), and the tetrazole ring system is a powerful building block for highenergy compounds. <...> Recently, the tetrazole compounds have found wide application in agriculture, medicine, biology, etc [ 3 ]. <...> There is also a number of works investigating the potential of tetrazoles and their metal salts for their use as explosives [ 3—6 ]. <...> From the energetic material point of view, the most desirable properties are a high positive HOF, a higher value of density etc. <...> Nitrogen-rich heterocyclic compounds are considered to be suitable candidates for the high energetic density materials (HEDM) due to the inherent high density and the high positive HOF when compared <...>