Thermal stability of the N10 compound with extended nitrogen chain

Qi, Chao; Zhang, Rubo; Pang, Siping

doi:10.1039/c3ra42439a

Cited by 10 publications

(5 citation statements)

References 28 publications

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“…Single-point energies were calculated with the same functional together with higher aug-cc-pVTZ basis set. The combination could give the very accurate reaction barrier and energies of polynitrogen molecules, which can well reproduce the benchmark values obtained at the CCSD(T)/aug-cc-pVTZ level 31 . The implicit C-PCM solvation model 32 was used to simulate the aqueous surroundings in the single-point energy calculations.…”

Section: Discussionsupporting

confidence: 54%

Solid-state Reaction of Azolium Hydrohalogen Salts with Silver Dicyanamide – Unexpected Formation of Cyanoguanidine-azoles, Reaction Mechanism and Their Hypergolic Properties

Liu

Lin

et al. 2015

Sci Rep

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Cyanoguanidines as well as azoles are important bioactive groups, which play an important role in the medical application; meanwhile, the high nitrogen content makes them excellent backbones for energetic materials. A Novel and simple method that combined these two fragments into one molecular compound was developed through the transformation of dicyanamide ionic salts. In return, compounds 4–11 were synthesized, and fully characterized by IR, MS, NMR and elemental analysis. Meanwhile, the structures of compounds 4, 8 and 11 were confirmed by X-ray crystal diffraction. Detailed reaction mechanisms were studied through accurate calculations on the reaction energy profiles of the azolium cations and DCA anion, which revealed the essence of the transformation proceeding. Meanwhile, compound 8 exhibits excellent hypergolic property, which could be potentially novel molecular hypergolic fuel.

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Section: Discussionsupporting

confidence: 54%

Solid-state Reaction of Azolium Hydrohalogen Salts with Silver Dicyanamide – Unexpected Formation of Cyanoguanidine-azoles, Reaction Mechanism and Their Hypergolic Properties

Liu

Lin

et al. 2015

Sci Rep

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“…Note that M06-2X functional is very suitable to multi-nitrogen or pure nitrogen molecules according to previous studies. 26 Thermal stability is a key factor in evaluating the synthetic possibilities, and is closely related to the activation enthalpy of thermal dissociation (DH s ), which is determined by the transition state (TS). Calculations were performed to obtain the barrier heights in order to further discuss the relative stability of the relevant compounds.…”

Section: Computational Detailsmentioning

confidence: 99%

Towards understanding the stability of the N₅⁺-containing salts: the role of counterions

Chen

et al. 2015

RSC Adv.

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“…Meanwhile, it has been demonstrated that the N-N ring-opening reaction of poly-nitrogen structure is also an important decomposition channel for the N,N'-azo poly-nitrogen compounds [20]. In order to get a more comprehensive understanding of the relationship between structure and stability, both the decomposition pathways were considered in the following research.…”

Section: Resultsmentioning

confidence: 99%

The stability and decomposition mechanism of the catenated nitrogen compounds

Zhao

Zhang

et al. 2015

J Mol Model

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Through theoretical calculation and experimental data, the decomposition mechanism of the N,N'-azo azole poly-nitrogen compounds were obtained. The compounds with the decomposition caused by the rupture of the -N-N=N-N- bridge are more stable than the ones with the ring-opening decomposition mechanisms. The catenated -N-N=N-N- bridge can strengthen the stability of the nitrogen chain. Preventing the hybridization change of the N atom where the ring-opening reaction occurs is essential for the nitrogen chain elongation on the ring system. Moreover, the introduction of energetic substituents like nitro group can further improve the performances of poly-nitrogen compounds; and such a modification should be based on a stable poly-nitrogen backbone.

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Thermal stability of the N10 compound with extended nitrogen chain

Cited by 10 publications

References 28 publications

Solid-state Reaction of Azolium Hydrohalogen Salts with Silver Dicyanamide – Unexpected Formation of Cyanoguanidine-azoles, Reaction Mechanism and Their Hypergolic Properties

Solid-state Reaction of Azolium Hydrohalogen Salts with Silver Dicyanamide – Unexpected Formation of Cyanoguanidine-azoles, Reaction Mechanism and Their Hypergolic Properties

Towards understanding the stability of the N₅⁺-containing salts: the role of counterions

The stability and decomposition mechanism of the catenated nitrogen compounds

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Thermal stability of the N10 compound with extended nitrogen chain

Cited by 10 publications

References 28 publications

Solid-state Reaction of Azolium Hydrohalogen Salts with Silver Dicyanamide – Unexpected Formation of Cyanoguanidine-azoles, Reaction Mechanism and Their Hypergolic Properties

Solid-state Reaction of Azolium Hydrohalogen Salts with Silver Dicyanamide – Unexpected Formation of Cyanoguanidine-azoles, Reaction Mechanism and Their Hypergolic Properties

Towards understanding the stability of the N5+-containing salts: the role of counterions

The stability and decomposition mechanism of the catenated nitrogen compounds

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Towards understanding the stability of the N₅⁺-containing salts: the role of counterions