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Prediction of the properties and thermodynamics of formation for energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate‐based anions
Author(s) -
Zhu Weihua,
Yan Qingli,
Li Jinshan,
Cheng Bibo,
Shao Yuling,
Xia Xuelan,
Xiao Heming
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23005
Subject(s) - standard enthalpy of formation , detonation , chemistry , nitrogen , substituent , density functional theory , thermodynamics , group (periodic table) , molecule , computational chemistry , organic chemistry , physics , explosive material
Abstract Density functional theory and volume‐based thermodynamics calculations were performed to study the effects of different substituents and linkages on the densities, heats of formation (HOFs), energetic properties, and thermodynamics of formation for a series of energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate anions. The results show that the NO 2 , NF 2 , or N 3 group is an effective substituent for increasing the densities of the 5‐nitroiminotetrazolate salts, whereas the effects of the bridge groups on the density are coupled with those of the substituents. The substitution of the group NH 2 , NO 2 , NF 2 , N 3 , or the nitrogen bridge is helpful for increasing the HOFs of the salts. The calculated energetic properties indicate that the NO 2 , NF 2 , N 3 , or NN group is an effective structural unit for improving the detonation performance for salts. The thermodynamics of formation of the salts show that all the salts may be synthesized easily by the proposed reactions. The structure‐property relationships provide basic information for the molecular design of novel high‐energy salts. © 2012 Wiley Periodicals, Inc.