Heat of Formation of Triazole‐Based Salts: Prediction and Experimental Validation

This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole‐based salts was investigated. Calculations were based on Born‐Haber energy cycles: gas‐phase enthalpy of ions and lattice enthalpy were...

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Bibliographic Details
Published in:Propellants, explosives, pyrotechnics explosives, pyrotechnics, 2021-01, Vol.46 (1), p.124-133
Main Authors: Glorian, Julien, Han, Kyung‐Tae, Braun, Silke, Baschung, Barbara
Format: Article
Language:English
Subjects:
Bomb calorimeters
Bomb calorimetry
Computational chemistry
Energetic salts
Enthalpy
Heat of combustion
Heat of formation
Mathematical analysis
Solid phases
Triazoles
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Summary:This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole‐based salts was investigated. Calculations were based on Born‐Haber energy cycles: gas‐phase enthalpy of ions and lattice enthalpy were calculated separately. Ten triazole‐based salts were synthesized and fully characterized. Their heat of combustion was measured by bomb calorimeter. Gas‐phase heat of formation of cations and anions were computed at four different levels of theory: B3LYP 6‐31G(d,p), CBS‐4M, CBS‐QB3, and G4. Ionic volumes were calculated at the B3LYP 6‐31G(d,p) level with and without corrections. Lattice enthalpy estimations, based on calculated ionic volumes, were performed with the help of Jenkins and Gutowski methods. Combinations of the obtained results (gas‐phase enthalpy of ions and lattice enthalpy) were used in the Born‐Haber approach to predict solid phase enthalpy of formation of studied energetic salts. Direct comparison with experimental measurements enabled the identification of the most reliable path for energetic salt standard enthalpy of formation prediction.
ISSN:0721-3115
1521-4087
DOI:10.1002/prep.202000187