title: Prediction of the properties and thermodynamics of formation for energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate-based anions.
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 -N=N- 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.
authors.affiliation: Institute for Computation in Molecular and Materials Science and School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Qingli
authors.initials: Q
authors.lastname: Yan
authors.forename: Jinshan
authors.initials: J
authors.lastname: Li
authors.forename: Bibo
authors.initials: B
authors.lastname: Cheng
authors.forename: Yuling
authors.initials: Y
authors.lastname: Shao
authors.forename: Xuelan
authors.initials: X
authors.lastname: Xia
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao
mesh_terms: D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D019791:Guanidine / Q000031:analogs & derivatives / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D011789:Quantum Theory; D012492:Salts / Q000138:chemical synthesis / Q000737:chemistry; D013777:Tetrazoles / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000838:Anions; D002412:Cations; D012492:Salts; D013777:Tetrazoles; D019791:Guanidine; D009584:Nitrogen