Decoding the crystal engineering of graphite-like energetic materials: from theoretical prediction to experimental verification

2020 ◽  
Vol 8 (12) ◽  
pp. 5975-5985 ◽  
Author(s):  
Siwei Song ◽  
Yi Wang ◽  
Kangcai Wang ◽  
Fang Chen ◽  
Qinghua Zhang
Keyword(s):  
Theoretical Prediction ◽  
Experimental Verification ◽  
Crystal Engineering ◽  
Energetic Materials

A set of systematically method for discovering new graphite-like energetic materials is presented.

Crystal Engineering for Creating Low Sensitivity and Highly Energetic Materials

2018 ◽  
Vol 18 (10) ◽  
pp. 5713-5726 ◽  
Author(s):  
Chaoyang Zhang ◽  
Fangbao Jiao ◽  
Hongzhen Li
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials ◽  
Highly Energetic Materials ◽  
Low Sensitivity

Optimizing the molecular structure and packing style of a crystal by intramolecular cyclization from picrylhydrazone to indazole

CrystEngComm ◽  
2019 ◽  
Vol 21 (32) ◽  
pp. 4701-4706 ◽  
Author(s):  
Jie Tang ◽  
Guangbin Cheng ◽  
Ying Zhao ◽  
Pengju Yang ◽  
Xuehai Ju ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Intramolecular Cyclization ◽  
Crystal Engineering ◽  
Energetic Materials

Crystal engineering has prompted the development of energetic materials in recent years.

Chaos in jerky flow — Experimental verification of a theoretical prediction

Pramana ◽  
1997 ◽  
Vol 48 (2) ◽  
pp. 705-718 ◽  
Author(s):  
S J Noronha ◽  
G Ananthakrishna ◽  
L Quaouire ◽  
C Fressengeas
Keyword(s):  
Theoretical Prediction ◽  
Experimental Verification ◽  
Jerky Flow

scholarly journals Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Kostiantyn V. Domasevitch ◽  
Vira V. Ponomarova
Keyword(s):  
Crystal Engineering ◽  
Self Assembly ◽  
Energetic Materials ◽  
Lone Pair ◽  
The Self ◽  
Two Dimensional ◽  
Modular Construction ◽  
Dipole Interactions ◽  
Hirshfeld Surfaces ◽  
Counter Ions

In the structures of the title salts, poly[[μ4-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]rubidium], [Rb(C6HN8O8)] n , (1), and its isostructural caesium analogue [Cs(C6HN8O8) n , (2), two independent cations M1 and M2 (M = Rb, Cs) are situated on a crystallographic twofold axis and on a center of inversion, respectively. Mutual intermolecular hydrogen bonding between the conjugate 3,5-dinitopyrazole NH-donor and 3,5-dinitropyrazole N-acceptor sites of the anions [N...N = 2.785 (2) Å for (1) and 2.832 (3) Å for (2)] governs the self-assembly of the translation-related anions in a predictable fashion. Such one-component modular construction of the organic subtopology supports the utility of the crystal-engineering approach towards designing the structures of polynitro energetic materials. The anionic chains are further linked by multiple ion–dipole interactions involving the 12-coordinate cations bonded to two pyrazole N-atoms [Rb—N = 3.1285 (16), 3.2261 (16) Å; Cs—N = 3.369 (2), 3.401 (2) Å] and all of the eight nitro O-atoms [Rb—O = 2.8543 (15)–3.6985 (16) Å; Cs—O = 3.071 (2)–3.811 (2) Å]. The resulting ionic networks follow the CsCl topological archetype, with either metal or organic ions residing in an environment of eight counter-ions. Weak lone pair–π-hole interactions [pyrazole-N atoms to NO2 groups; N...N = 2.990 (3)–3.198 (3) Å] are also relevant to the packing. The Hirshfeld surfaces and percentage two-dimensional fingerprint plots for (1) and (2) are described.

Boosting magnesium storage in MoS2 via 1T phase introduction and interlayer expansion strategy: Theoretical prediction and experimental verification

2021 ◽  
Author(s):  
Jingdong Yang ◽  
Jinxing Wang ◽  
Ling Zhu ◽  
Xiao Wang ◽  
Xiaoyang Dong ◽  
...  
Keyword(s):  
Energy Storage ◽  
Theoretical Prediction ◽  
Cathode Material ◽  
Experimental Verification ◽  
Storage Systems ◽  
Energy Storage Systems ◽  
Expansion Strategy ◽  
Alternative Future ◽  
Magnesium Batteries ◽  
Rechargeable Magnesium Batteries

Rechargeable magnesium batteries (RMBs) are considered as the alternative future energy storage systems. However, due to lack of suitable cathode material, it is facing daunting challenges in practice application. Herein,...

Solvent Tuning of a Conical Intersection: Direct Experimental Verification of a Theoretical Prediction

2011 ◽  
Vol 115 (40) ◽  
pp. 10854-10861 ◽  
Author(s):  
Anat Kahan ◽  
Amir Wand ◽  
Sanford Ruhman ◽  
Shmuel Zilberg ◽  
Yehuda Haas
Keyword(s):  
Theoretical Prediction ◽  
Experimental Verification ◽  
Conical Intersection
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