Synthesis and Theoretical Studies of 1,2,3-Triaminoguanidinium Dinitroguanidinate Salt

doi:10.7503/cjcu20130602

Abstract

Abstract:

A new energetic ionic salt1,2,3-triaminoguanidinium dinitroguanidinate salt was synthesized based on 1,2,3-triaminoguanidinium hydrochloride and dinitroguanidine. The optimized structure, IR spectrum and thermodynamic parameters were obtained at the DFT-B3LYP/6-31+G^** theoretical level. Its detonation properties were also predicted by the formula of Kamlet-Jacobs. The results show that the density, heat of formation, detonation velocity and detonation pressure are 1.56 g/cm³, 150.54 kJ/mol, 7.81 km/s and 24.74 GPa, respectively.

Key words: Density functional theory, 1,2,3-Triaminoguanidinium dinitroguanidinate salt, Structure, Detonation property, Thermodynamic parameter

CLC Number:

O641

TrendMD:

JIN Xing-Hui, HU Bing-Cheng, JIA Huan-Qing, LIU Zu-Liang, LÜ Chun-Xu. Synthesis and Theoretical Studies of 1,2,3-Triaminoguanidinium Dinitroguanidinate Salt[J]. Chem. J. Chinese Universities, 2013, 34(12): 2821.

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Synthesis and Theoretical Studies of 1,2,3-Triaminoguanidinium Dinitroguanidinate Salt

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