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1.
Weihua Zhu Chenchen Zhang Tao Wei Heming Xiao 《Journal of computational chemistry》2011,32(10):2298-2312
Density functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and thermal stability for a series of bridged ditetrazole derivatives with different linkages and substituent groups. The results show that the ? N3 group and azo bridge (? N?N? ) play a very important role in increasing the HOF values of the ditetrazole derivatives. The effects of the substituents on the HOMO–LUMO gap are combined with those of the bridge groups. The calculated detonation velocities and detonation pressures indicate that the ? NO2, ? NF2, ? N?N? , or ? N(O)?N? group is an effective structural unit for enhancing the detonation performance for the derivatives. An analysis of the bond dissociation energies for several relatively weak bonds suggests that the N? N bond in the ring or outside the ring is the weakest one and the N? N cleavage is possible to happen in thermal decomposition. Overall, the ? CH2? CH2? or ? NH? NH? group is an effective bridge for enhancing the thermal stability of the bridged ditetrazoles. Because of their desirable detonation performance and thermal stability, five compounds may be considered as the potential candidates of high‐energy density materials (HEDMs). These results provide basic information for the molecular design of novel HEDMs. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 相似文献
2.
Investigation of the Effect of Various Substituents on the Density of Tetrazolium Nitrate Salts as Green Energetic Materials
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The substitution effect of various functional groups such as –NO2, –CN, –N3, –NF2, and –NH2 on the density of tetrazolium nitrate salts is investigated through multiple linear regression method. The methodology of this work introduces a new model, which related density of tetrazolium nitrate salts to the number of fluorine and nitrogen atoms, the presence of NF2 groups, NO2 groups, as well as CH3 groups in the structural formula. The new reliable correlation shows that the NF2 and NO2 group can cause increasing the density of tetrazolium nitrate salts, especially NO2, whereas the CH3 group can decrease their density. The new proposed relationship has good reliability and predictability, so it can be used to design new rich nitrogen compounds based on tetrazolium nitrate salts as green energetic materials. These results are also tested for N,N′‐azo‐1,2,4‐triazolium nitrate salts, which is caused to derive another correlation. This correlation shows that the presence of NF2 functional groups increases the density of N,N′‐azo‐1,2,4‐triazolium nitrate salts as well as the value of nO/nC. 相似文献
3.
Qiong Wu Yong Pan Xuelan Xia Yuling Shao Weihua Zhu Heming Xiao 《Structural chemistry》2013,24(5):1579-1590
Density functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and thermal stability for a series of 1,2,3,4-tetrazine-1,3-dioxide derivatives with different substituents and bridge groups. It is found that the groups –NO2, –C(NO2)3, and –N=N– play a very important role in increasing the HOFs of the derivatives. The effects of the substituents on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels and HOMO–LUMO gaps are coupled to those of different substituents and bridges. The calculated detonation velocities and pressures indicate that the group –NO2, –NF2, –ONO2, –C(NO2)3, or –NH– is an effective structural unit for enhancing the detonation performance for the derivatives. An analysis of the bond dissociation energies for several relatively weak bonds indicates that incorporating the groups –NO2, –NF2, –ONO2, –C(NO2)3, and –N=N– into parent ring decreases their thermal stability. Considering the detonation performance and thermal stability, 18 compounds may be considered as the target compounds holding the greatest potential for synthesis and use as high-energy density compounds. Among them, the oxygen balances of four compounds are equal to zero. These results provide basic information for the molecular design of the novel high-energy compounds. 相似文献
4.
We designed a new family of pentazole‐based high energy density compounds with oxygen balance equal to zero by introducing −NH2, −NO2, −N3, −CF2NF2, and −C[NO2]3, and the properties including density, heats of formation, detonation performances, and impact sensitivity were investigated using density functional theory. The results show that half of these new energetic molecules exhibit higher densities than RDX (1.82 g/cm3), in which H5 gives the highest density of 2.09 g/cm3. Among all the 54 designed molecules, 22 compounds have higher D and P than RDX and eleven compounds have higher D and P than HMX, indicating that designing the pentazole‐based derivatives with oxygen balance equal to zero is a very effective way to obtain potential energetic compounds with outstanding detonation properties. Taking both the detonation performance and stability into consideration, nine compounds may be recognized as potential candidates of high energy density compounds. It is expected that our results will contribute to the theoretical design of new‐generation energetic explosives. 相似文献
5.
The intramolecular hydrogen‐bonding interactions and properties of a series of nitroamino[1,3,5]triazine‐based guanidinium salts were studied by using the dispersion‐corrected density functional theory method (DFT‐D). Results show that there are evident LP(N or O; LP=lone pair)→σ*(N? H) orbital interactions related to O???H? N or N???H? N hydrogen bonds. Quantum theory of atoms in molecules (QTAIM) was applied to characterize the intramolecular hydrogen bonds. For the guanidinium salts studied, the intramolecular hydrogen bonds are associated with a seven‐ or eight‐membered pseudo‐ring. The guanylurea cation is more helpful for improving the thermal stabilities of the ionic salts than other guanidinium cations. The contributions of different substituents on the triazine ring to the thermal stability increase in the order of ? NO2 NF2 N3 (? ONO2) NH2. Energy decomposition analysis shows that the salts are stable owing to electrostatic and orbital interactions between the ions, whereas the dispersion energy has very small contributions. Moreover, the salts exhibit relatively high densities in the range of 1.62–1.89 g cm?3. The detonation velocities and pressures lie in the range of 6.49–8.85 km s?1 and 17.79–35.59 GPa, respectively, which makes most of them promising explosives. 相似文献
6.
Gerhard T. Roodt Bhawna Uprety Demetrius C. Levendis Charmaine Arderne 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(1):54-60
The acidity of the amine H atoms and the consequent salt formation ability of ethylenedinitramine (EDNA) were analyzed in an attempt to improve the thermal stability of EDNA. Two short‐chain alkanediamine bases, namely propane‐1,3‐diamine and butane‐1,4‐diamine, were chosen for this purpose. The resulting salts, namely propane‐1,3‐diaminium N,N′‐dinitroethylenediazanide, C3H12N22+·C2H4N4O42?, and butane‐1,4‐diaminium N,N′‐dinitroethylenediazanide, C4H14N22+·C2H4N4O42?, crystallize in the orthorhombic space group Pbca and the monoclinic space group P21/n, respectively. The resulting salts display extensive hydrogen‐bonding networks because of the presence of ammonium and diazenide ions in the crystal lattice. This results in an enhanced thermal stability and raises the thermal decomposition temperatures to 202 and 221 °C compared to 180 °C for EDNA. The extensive hydrogen bonding present also plays a crucial role in lowering the sensitivity to impact of these energetic salts. 相似文献
7.
Triazole‐Substituted Nitroarene Derivatives: Synthesis,Characterization, and Energetic Studies
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Nagarjuna Kommu Vikas D. Ghule A. Sudheer Kumar Prof. Dr. Akhila K. Sahoo 《化学:亚洲杂志》2014,9(1):166-178
A series of dense and energetic polynitroaryl‐1,2,4‐triazoles were synthesized through the nitration of aryl‐1,2,4‐triazoles. The Cu‐catalyzed/base‐mediated coupling reactions of haloarenes with 1,2,4‐triazoles delivered N‐aryl‐1,2,4‐triazoles. These new nitro‐rich‐aryltriazoles were characterized by analytical and spectroscopic methods. The solid‐state structures of most of these compounds were established by X‐ray diffraction analysis. Their thermal properties were determined by differential scanning calorimetry–thermogravimetric analysis. Their heats of formation (HOFs) and crystal densities were also calculated. The densities of the synthesized compounds ranged from 1.40 to 1.85 g cm?3. Some of these newly synthesized compounds exhibited high positive HOFs, good thermal stabilities, high densities, and reasonable detonation velocities and pressures. 相似文献
8.
Xiaowen Zhang Weihua Zhu Heming Xiao 《International journal of quantum chemistry》2010,110(8):1549-1558
The heats of formation (HOFs) for a series of monofurazan derivatives were calculated by using density functional theory. It is found that the ? CN or ? N3 group plays a very important role in increasing the HOF values of the furazan derivatives. The detonation velocities and detonation pressures of the furazan derivatives are evaluated at two different levels. The results show that the ? NF2 group is very helpful for enhancing the detonation performance for the furazan derivatives, but the case is quite the contrary for the ? CH3 group. An analysis of the bond dissociation energies and bond orders for the weakest bonds indicate that the substitutions of ? CN group are favorable and enhances the thermal stability of the furazan derivatives, but the ? NO2 groups produce opposite effects. These results provide basic information for the molecular design of novel high‐energy density materials. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 相似文献
9.
Xiao Juan Xu He Ming Xiao Xiu Fang Ma Xue Hai Ju 《International journal of quantum chemistry》2006,106(7):1561-1568
Density functional theory (DFT) was employed to evaluate the heats of formation (HOFs) for hexaazaadamantane (HAA) derivatives with ? CN, ? NC, and ? ONO2 groups, respectively. This was done by designing isodesmic reactions at the B3LYP/6‐31G* level of theory, where the HAA cage skeletons were kept unbroken to produce more accurate results, and all HOFs for the required reference compounds, NH2CN, NH2NC, NH2ONO2, and (CH2NH)3, were derived from the G3 theory calculation based on the atomization energies. The calculation results show that the HOFs of HAA derivatives are mainly affected by the number and the position of substituent groups, all the obtained HOFs are positive, and the ? NC derivatives have the most HOFs among the three types of derivatives with the same number of substituent groups. The detonation velocity (D) and detonation pressure (P) were obtained from the empirical Kamlet–Jacobs equations. All the ? NC and ? CN derivatives of HAA have lower densities (ρ), heats of explosion (Q), D, and P. However, these properties of ? ONO2 derivatives are rather high and vary with the number of ? ONO2 groups. Considering the easiness for synthesis and relative stability, 2,4,6,8‐hexaazaadamantanenitrate is finally recommended as a potential candidate of a high‐energy density compound (HEDC). © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
10.
Density functional calculations on isodesmic disproportionation reactions of 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) and 1,3,5‐triamino‐2,4,6‐tridifluoroaminobenzene (TATDB) indicate that the interaction between nitro groups on meta carbons of TATB, which brings about unstability to the molecule, is surprisingly larger than that between difluroamino groups in TATDB. The electron‐withdrawing and electron‐donating groups generate large positive and very small negative values of Edisproportion, respectively. When both electron‐withdrawing and electron‐donating groups are attached to the benzene skeleton at the same time, large negative disproportionation energy is produced, which stabilizes the derivatives. The values of Edisproportion for TATB and TATDB are predicted to be ‐48.03 kJ/mol and ‐63.54 kJ/mol, respectively, indicating that the total interaction among groups with stabilization effects in TATDB is larger than that in TATB. The large difference of the Edisproportion values between TATB and TATDB is derived from the large difference between the interactions of the meta‐nitro group and those of meta‐difluoroamino groups. The energy barriers for the C‐N internal rotation of NO2 group and NF2 groups are 74.7 kJ/mol and 185.8 kJ/mol for TATB and TATDB, respectively. The large energy barrier for the rotation of the NF2 group is caused by its stabilization interaction with neighbor amino groups, instead of steric effects. When the number of pairs of amino‐nitro or amino‐difluoroamino groups increases, there are more negative charges on the NO2/NF2 groups and on the O/F atoms. 相似文献
11.
Synthesis and Characteristics of Bis(2, 2‐dinitroethyl‐N‐nitro)ethylenediamine‐Based Energetic Salts
Jinhong Song Prof. Dr. Zhiming Zhou Haifeng Huang Dan Cao Lixuan Liang Kai Wang Jun Zhang Fen‐Qui Zhao 《无机化学与普通化学杂志》2012,638(6):957-964
New energetic bis(2, 2‐dinitroethyl‐N‐nitro)ethylenediamine‐based salts exhibiting moderate physical properties, good detonation properties, and relatively low impact sensitivities were synthesized in high yield by direct reactions of bis(2, 2‐dinitroethyl‐N‐nitro)ethylenediamine with organic bases. The resulting salts were fully characterized by multinuclear NMR spectroscopy (1H and 13C), vibrational spectroscopy (IR), differential scanning calorimetry (DSC), and elemental analysis. Solid‐state 15N NMR spectroscopy was used as an effective technique to further determine the structure of some products. Thermal decomposition kinetics and several thermodynamic parameters of some salts were obtained under non‐isothermal conditions by DSC. The densities of the energetic salts paired with organic cations were in the range 1.60–1.89 g · cm–3 as measured with a gas pycnometer. Based on the measured densities and calculated heats of formation, detonation pressures and velocities were calculated using Explo 5.05 and found to be 23.6–44.8 GPa and 7790–9583 m · s–1, respectively, which make them potentially useful as energetic materials. 相似文献
12.
Matthias Prall Alexander Wittkopp Andrey A. Fokin Peter R. Schreiner 《Journal of computational chemistry》2001,22(13):1605-1614
The effects of several substituents (? BH2, ? BF2, ? AlH2, ? CH3, ? C6H5, ? CN, ? COCH3, ? CF3, ? SiH3, ? NH2, ? NH3+, ? NO2, ? PH2, ? OH, ? OH2+, ? SH, ? F, ? Cl, ? Br) on the Bergman cyclization of (Z)‐1,5‐hexadiyne‐3‐ene (enediyne, 3 ) were investigated at the Becke–Lee–Yang–Parr (BLYP) density functional (DFT) level employing a 6‐31G* basis set. Some of the substituents (? NH3+, ? NO2, ? OH, ? OH2+, ? F, ? Cl, ? Br) are able to lower the barrier (up to a minimum of 16.9 kcal mol?1 for difluoro‐enediyne 7rr ) and the reaction enthalpy (the cyclization is predicted to be exergonic for ? OH2+ and ? F) compared to the parent system giving rise to substituted 1,4‐dehydrobenzenes at physiological temperatures. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1605–1614, 2001 相似文献
13.
Hui Liu Fang Wang Gui‐Xiang Wang Xue‐Dong Gong 《Journal of computational chemistry》2012,33(22):1790-1796
The ? NH2, ? NO2, ? N3, ? NHNO2, and ? ONO2 substitution derivatives of PYX (2,6‐bis(picrylamino)‐3,5‐dinitropyridine) were studied at the B3LYP/6‐31G** level of density functional theory. The sublimation enthalpies and heats of formation (HOFs) in gas phase and solid state of these compounds were calculated. The theoretical predicted density (ρ), detonation pressure (P), and detonation velocity (D) showed that these derivatives have better detonation performance than PYX. The effects of substituent groups on HOF, ρ, P, and D were discussed. The order of contribution of various groups to P and D was ? ONO2 > ? NO2 > ? NHNO2 > ? N3 > ? NH2. Sensitivity was evaluated using the frontier orbital energies, bond orders, bond dissociation enthalpies (BDEs), and characteristic heights (h50). The trigger bonds in the pyrolysis process for these PYX derivatives may be Ring‐NO2, NH? NO2, or O? NO2 varying with the substituents. The h50 of most compounds are larger than that of CL‐20, and those of ? NH2, ? NO2, and most ? ONO2 derivatives are larger than that of RDX. The BDEs of the trigger bonds of all but the ? ONO2 derivatives are sufficiently large. Taking both detonation performance and sensitivity into consideration, some derivatives of PYX may be good candidates of explosives. © 2012 Wiley Periodicals, Inc. 相似文献
14.
In this work, the experimental synthesized bipyridines azo-bis(2-pyridine),4,4′-dimethyl-3,3′-dinitro-2,2′-azobipyridine, and N,N′-bis(3-nitro-2-pyridinyl)-methane-diamine and a set of designed bipyridines that have similar frameworks but different linkages and substituents were studied theoretically at the B3LYP/6-31G* level of density functional theory. The gas-phase heats of formation were predicted based on the isodesmic reactions, and the condensed-phase heats of formation and heats of sublimation were estimated in the framework of the Politzer approach. The crystal densities have been computed from molecular packing and results show that incorporation of –N=N–, –N=N(O)–, –CH=N–, and –NH–NH– into bipyridines is more favorable than –CH=CH– and –NH–CH2–NH– for increasing the density. The predicted detonation velocities (D) and detonation pressures (P) indicate that –NH2, –NO2, and –NF2 can enhance the detonation performance, and –NO2 and –NF2 are more favorable. Introducing –N=N–, –N=N(O)–, and –NH–NH– bridge groups into bipyridines is also favorable for improving their detonation performance. The oxidation of pyridine N always but that of –N=N– bridge does not always improve the detonation properties. E4–O, the derivative with –N=N– bridge and two –NF2 substituent groups, has the largest D (9.90 km/s) and P (47.47 GPa). An analysis of the bond dissociation energies shows that all derivatives have good thermal stability. 相似文献
15.
We have performed dispersion corrected density functional theory calculations to study the proton transfer in the gas-phase and solvent effects on the structural transformation for a series of nitrogen-rich energetic salts. Proton transfer was observed from the cations to anions within all the salts in the gas-phase and resulted into neutral hydrogen-bonding complexes; however, they were stabilized as ionic structures in the liquid state with solvation energies in the range of ?37.72–69.37 kJ/mol. An increment by 4–9 Debye in the dipole moment was found when the salts went from the gas to solution. Moreover, these ionic salts exhibited relatively high densities in the range of 1.63–1.96 g/cm3 desirable for energetic materials. A combination of NH3OH+ to the cation and ?NO2 or ?NF2 group to the anion can improve efficiently the detonation performance. Most of the ammonium, hydroxyammonium, and hydrazinium salts were promising competitive explosives and could be used as potential targets for synthesis. 相似文献
16.
Wojciech Nitek Agnieszka Kania Henryk Marona Anna M. Waszkielewicz Ewa esawska 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(7):681-689
Four crystal structures of 2‐amino‐N‐(dimethylphenoxyethyl)propan‐1‐ol derivatives, characterized by X‐ray diffraction analysis, are reported. The free base (R,S)‐2‐amino‐N‐[2‐(2,3‐dimethylphenoxy)ethyl]propan‐1‐ol, C13H21NO2, 1 , crystallizes in the space group P21/n, with two independent molecules in the asymmetric unit. The hydrochloride, (S)‐N‐[2‐(2,6‐dimethylphenoxy)ethyl]‐1‐hydroxypropan‐2‐aminium chloride, C13H22NO2+·Cl?, 2c , crystallizes in the space group P21, with one cation and one chloride anion in the asymmetric unit. The asymmetric unit of two salts of 2‐picolinic acid, namely, (R,S)‐N‐[2‐(2,3‐dimethylphenoxy)ethyl]‐1‐hydroxypropan‐2‐aminium pyridine‐2‐carboxylate, C13H22NO2+·C6H4NO2?, 1p , and (R)‐N‐[2‐(2,6‐dimethylphenoxy)ethyl]‐1‐hydroxypropan‐2‐aminium pyridine‐2‐carboxylate, C13H22NO2+·C6H4NO2?, 2p , consists of one cation and one 2‐picolinate anion. Salt 1p crystallizes in the triclinic centrosymmetric space group P, while salt 2p crystallizes in the space group P41212. The conformations of the amine fragments are contrasted and that of 2p is found to have an unusual antiperiplanar arrangement about the ether group. The crystal packing of 1 and 2c is dominated by hydrogen‐bonded chains, while the structures of the 2‐picolinate salts have hydrogen‐bonded rings as the major features. In both salts with 2‐picolinic acid, the specific R12(5) hydrogen‐bonding motif is observed. Structural studies have been enriched by the generation of fingerprint plots derived from Hirshfeld surfaces. 相似文献
17.
Yong Guo Dr. Guo‐Hong Tao Dr. Zhuo Zeng Dr. Haixiang Gao Dr. Damon A. Parrish Dr. Jean'ne M. Shreeve Prof. Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(12):3753-3762
High‐density energetic salts that contain nitrogen‐rich cations and the 5‐(tetrazol‐5‐ylamino)tetrazolate (HBTA?) or the 5‐(tetrazol‐5‐yl)tetrazolate (HBT?) anion were readily synthesized by the metathesis reactions of sulfate salts with barium compounds, such as bis[5‐(tetrazol‐5‐ylamino)tetrazolate] (Ba(HBTA)2), barium iminobis(5‐tetrazolate) (BaBTA), or barium 5,5′‐bis(tetrazolate) (BaBT) in aqueous solution. All salts were fully characterized by IR spectroscopy, multinuclear (1H, 13C, 15N) NMR spectroscopy, elemental analyses, density, differential scanning calorimetry (DSC), and impact sensitivity. Ba(HBTA)2 ? 4 H2O crystallizes in the triclinic space group P$\bar 1$ , as determined by single‐crystal X‐ray diffraction, with a density of 2.177 g cm?3. The densities of the other organic energetic salts range between 1.55 and 1.75 g cm?3 as measured by a gas pycnometer. The detonation pressure (P) values calculated for these salts range from 19.4 to 33.6 GPa, and the detonation velocities (νD) range from 7677 to 9487 m s?1, which make them competitive energetic materials. Solid‐state 13C NMR spectroscopy was used as an effective technique to determine the structure of the products that were obtained from the metathesis reactions of biguanidinium sulfate with barium iminobis(5‐tetrazolate) (BaBTA). Thus, the structure was determined as an HBTA salt by the comparison of its solid‐state 13C NMR spectroscopy with those of ammonium 5‐(tetrazol‐5‐ylamino)tetrazolate (AHBTA) and diammonium iminobis(5‐tetrazolate) (A2BTA). 相似文献
18.
Prof. Xinghui Jin Dr. Menghui Xiao Prof. Jianhua Zhou Prof. Guowei Zhou Prof. Bingcheng Hu 《ChemistryOpen》2019,8(6):692-700
A new family of asymmetric oxadiazole based energetic compounds were designed. Their electronic structures, heats of formation, detonation properties and stabilities were investigated by density functional theory. The results show that all the designed compounds have high positive heats of formation ranging from 115.4 to 2122.2 kJ mol−1. −N− bridge/−N3 groups played an important role in improving heats of formation while −O− bridge/−NF2 group made more contributions to the densities of the designed compounds. Detonation properties show that some compounds have equal or higher detonation velocities than RDX, while some other have higher detonation pressures than RDX. All the designed compounds have better impact sensitivities than those of RDX and HMX and meet the criterion of thermal stability. Finally, some of the compounds were screened as the candidates of high energy density compounds with superior detonation properties and stabilities to that of HMX and their electronic properties were investigated. 相似文献
19.
The chemoselectivity in the reaction of 2‐diazo‐3‐oxo‐3‐phenylpropanal ( 1 ) with aldehydes and ketones in the presence of Et3N was investigated. The results indicate that 1 reacts with aromatic aldehydes with weak electron‐donating substituents and cyclic ketones under formation of 6‐phenyl‐4H‐1,3‐dioxin‐4‐one derivatives. However, it reacts with aromatic aldehydes with electron‐withdrawing substituents to yield 1,3‐diaryl‐3‐hydroxypropan‐1‐ones, accompanied by chalcone derivatives in some cases. It did not react with linear ketones, aliphatic aldehydes, and aromatic aldehydes with strong electron‐donating substituents. A mechanism for the formation of 1,3‐diaryl‐3‐hydroxypropan‐1‐ones and chalcone derivatives is proposed. We also tried to react 1 with other unsaturated compounds, including various olefins and nitriles, and cumulated unsaturated compounds, such as N,N′‐dialkylcarbodiimines, phenyl isocyanate, isothiocyanate, and CS2. Only with N,N′‐dialkylcarbodiimines, the expected cycloaddition took place. 相似文献
20.
Ruihu Wang Dr. Yong Guo Dr. Rongjian Sa Dr. Jean'ne M. Shreeve Prof. Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(28):8522-8529
A series of nitroguanidine‐fused bicyclic guanidinium energetic salts paired with inorganic energetic anions, mono‐ and di‐tetrazolate anions were synthesized through simple metathesis reactions of 2‐iminium‐5‐nitriminooctahydroimidazo[4,5‐d]imidazole chloride and sulfate with the corresponding silver and barium salts, respectively, in aqueous solution. Key physical properties, such as melting point, thermal stability, and density were measured. The relationship between the structures of the salts and these properties was determined. The salts exhibit thermal stability and density (>1.60 g cm?3) that are comparable to currently used explosives The structures of the nitrate salt 1 and the dinitrocyanomethanide salt 4 were confirmed by single‐crystal X‐ray analysis. Densities, heats of formation, detonation pressures and velocities, and specific impulses were calculated. All of the salts possess positive calculated heats of formation and most of them exhibit promising energetic performance that is comparable with those of 1,3,5‐trinitrobenzene (TNT), 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB), and cyclotrimethylenetrinitramine (RDX). The effect of the fused bicycle 2‐iminium‐5‐nitriminooctahydroimidazo[4,5‐d]imidazole on these physicochemical properties was examined and discussed. 相似文献