Crystal Structure and Improved Synthesis of 1-(2 H -Tetrazol-5-yl)guanidium Nitrate
Date of Issue2016
Energetics Research Institute
Energetic derivatives of tetrazoles are one of the key areas of research focus in pursuit of novel high energy materials, useful as propellants and explosives. Herein, the crystal structure and an improved synthetic procedure of 1-(2H-tetrazol-5-yl)guanidine (1) and its nitrate salt (2) are reported. The compounds were structurally characterized by spectroscopic (FT-IR, 1H NMR, 13C NMR) and elemental analysis. The molecular structure of tetrazolyl guanidium nitrate (2) was solved using low temperature single-crystal X-ray diffraction. 2 crystallized as its hemihydrate in the orthorhombic space group Fdd2, with a crystal density of 1.69 g cm−3. Thermal behavior and decomposition of the molecules were studied with differential scanning calorimetry (DSC). Molar enthalpy of formation (ΔfHm) of compound 2 was back calculated from heat of combustion (ΔcH0) value obtained experimentally using bomb calorimetric measurements. Lattice enthalpy of 1-(2H-tetrazol-5-yl)guanidium nitrate was directly calculated from measured crystal density using Jenkins equation. Preliminary ballistic parameters of the compound were predicted and compared with reported high nitrogen tetrazole derivatives.
Tetrazolyl guanidium nitrate
Propellants, Explosives, Pyrotechnics
© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the author created version of a work that has been peer reviewed and accepted for publication by Propellants, Explosives, Pyrotechnics, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.1002/prep.201600005].