Structural and Preliminary Explosive Property Characterizations of New 3,4,5‐Triamino‐1,2,4‐triazolium (Guanazinium) Salts |
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Authors: | Chaza Darwich ThomasM Klaptke CarlesMir Sabat |
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Abstract: | Two new highly stable energetic salts were synthesized in reasonable yield by using the high nitrogen‐content heterocycle 3,4,5‐triamino‐1,2,4‐triazole and resulting in its picrate and azotetrazolate salts. 3,4,5‐Triamino‐1,2,4‐triazolium picrate (1) and bis(3,4,5‐triamino‐1,2,4‐triazolium) 5,5′‐azotetrazolate (2) were characterized analytically and spectroscopically. X‐ray diffraction studies revealed that protonation takes place on the nitrogen N1 (crystallographically labelled as N2). The sensitivity of the compounds to shock and friction was also determined by standard BAM tests revealing a low sensitivity for both. B3LYP/6–31G(d, p) density functional (DFT) calculations were carried out to determine the enthalpy of combustion (ΔcH (1) =?3737.8 kJ mol?1, ΔcH (2) =?4577.8 kJ mol?1) and the standard enthalpy of formation (ΔfH° (1) =?498.3 kJ mol?1, (ΔfH° (2) =+524.2 kJ mol?1). The detonation pressures (P (1) =189×108 Pa, P (2) =199×108 Pa) and detonation velocities (D (1) =7015 m s?1, D (2) =7683 m s?1) were calculated using the program EXPLO5. |
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Keywords: | Azotetrazolate Picrate Calculations Explosive Properties Insensitive Energetic Materials Triaminotriazole X‐Ray |
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