CL-20 Analogs: Structure - Thermal Stability/Decomposition Mechanism Relationships DOI
Valery P. Sinditskii, Nikolay V. Yudin, Valery V. Serushkin

и другие.

Опубликована: Янв. 1, 2023

The thermal decomposition of a number analogues hexanitrohexaazaisowurtzitan (CL-20), in where one or more N-nitro groups have been replaced by another explosophoric unit (diverse N-alkylnitramine N- trinitroethyl), has studied methods isothermal and non-isothermal kinetics. It was found that replacing the group with even thermally stable substituent leads to decrease stability nitrated hexaazaisowurtzitane framework. suggested distorts symmetry strained cage, which affects strength N-NO2 bond. When less than parent CL-20 is installed, initial stage degradation determined kinetics this substituent. One objects study, 4,10-dinitro-2,6,8,12-tetrakis(2,2,2-trinitroethyl) -2,4,6,8,10,12-hexaazaisowurtzitane (8), synthesized for first time; it fully characterized also confirmed X-ray structural data.

Язык: Английский

CL-20 analogues: Structure - Thermal stability/decomposition mechanism relationships DOI Creative Commons
Valery P. Sinditskii, Nikolay V. Yudin, Valery V. Serushkin

и другие.

Energetic Materials Frontiers, Год журнала: 2024, Номер 5(1), С. 27 - 40

Опубликована: Фев. 26, 2024

The thermal decomposition of a number analogues hexanitrohexaazaisowurtzitan (CL-20), in where one or more N-nitro groups have been replaced by another explosophoric unit (diverse N-alkylnitramine N- trinitroethyl), has studied methods isothermal and non-isothermal kinetics. It was found that replacing the group with even thermally stable substituent leads to decrease stability nitrated hexaazaisowurtzitane framework. suggested distorts symmetry strained cage, which affects strength N–NO2 bond. When less than parent CL-20 is installed, initial stage degradation determined kinetics this substituent. One objects study, 4,10-dinitro-2,6,8,12-tetrakis (2,2,2-trinitroethyl) −2,4,6,8,10,12-hexaazaisowurtzitane (8), synthesized for first time; it fully characterized also confirmed X-ray structural data.

Язык: Английский

Процитировано

7
Self-Assembly of Purines with Oxidants for the Development of Novel, Dense, Insensitive, and Thermally Stable Energetic Materials DOI

Qamar‐un‐Nisa Tariq,

Wen‐Shuai Dong,

Mou Sun

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер 24(12), С. 4966 - 4974

Опубликована: Июнь 10, 2024

Development and production of novel high-performing nitrogen-rich energetic compounds with a safe environmentally friendly nature are significant in the pursuit new-generation green materials. Despite growing interest cations recent years, fused heterocyclic have rarely been reported. In following study, series materials comprising purine oxidants were prepared using noncovalent self-assembly method. Elemental analysis, mass spectrometry (MS), IR spectroscopy, differential scanning calorimetry (DSC) used to characterize these synthesized thoroughly. The structures supramolecules (1–4) further verified by employing single-crystal X-ray diffraction technique, standard BAM methods determine sensitivities. Furthermore, theoretical calculations experimental data elucidate relationship between structure properties. Comprising several benefits such as simple facile preparation, high yield, density, superior thermostability, insensitive nature, good detonation properties, regarded competitive

Язык: Английский

Процитировано

1
Fabrication, Characterization, and Performance Evaluation of Thermally Stable [5,6]-Fused Bicyclic Energetic Materials DOI

Qamar‐un‐Nisa Tariq,

Saira Manzoor, Xiang Ling

и другие.

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер unknown

Опубликована: Сен. 17, 2024

In recent decades, there has been considerable interest in investigating advanced energetic materials characterized by high stability and favorable properties. Nevertheless, reconciling the conflicting balance between energy insensitivity of such through traditional approaches, which involve integrating fuel frameworks oxidizing groups into an organic molecule, presents significant challenges. this study, we employed a promising method to fabricate high-energy-density (HEDMs) intermolecular assembly variously substituted purines with high-energy oxidant. Purines are abundant nature readily available. A series good sensitivity were prepared simple effective self-assembly oxidants. Notably, these compounds exhibit incredibly improved crystal densities (1.80-2.00 g·cm

Язык: Английский

Процитировано

1
Cocrystal Prediction Tool (CCPT): A Web Server for Deep Learning-Assisted Cocrystal Screening and Density Evaluation DOI
Jiali Guo, Songran Yang, Chenghui Wang

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Сен. 25, 2024

Язык: Английский

Процитировано

1
CL‐20/4,5‐MDNI crystal growth and morphology under different conditions: A molecular dynamics simulation DOI
Xuan Zhou, Liang Song, Xing Li

и другие.

Journal of the Chinese Chemical Society, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 25, 2024

Abstract CL‐20/4,5‐MDNI exists in two cocrystal forms with different stoichiometric ratios of 1:1 and 1:3. The properties (such as blast performance, thermal sensitivity, density) the cocrystals are significantly different, but both expected to become new high‐energy insensitive explosives have good applications. AE model molecular dynamics were used simulate crystal morphology important planes 1:3 under vacuum conditions, well five solvents temperatures. has main growth (002), (102), (111), (020) (021), which (002) largest proportion. six (001), (010), (011), (100), (101) (001) accounts for aspect ratio acetonitrile methanol 1.936 1.680, respectively. results consistent experiments, certain guiding significance obtain a closer spherical shape.

Язык: Английский

Процитировано

1
The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals DOI Creative Commons
Aurora J. Cruz‐Cabeza, Peter R. Spackman, Amy V. Hall

и другие.

Communications Chemistry, Год журнала: 2024, Номер 7(1)

Опубликована: Дек. 2, 2024

Abstract Supramolecular synthon and hydrogen bond pairing approaches have influenced the understanding of cocrystal formation for decades, but are bonds really dominant interaction in cocrystals? To investigate this, an extensive analysis 1:1 two-component cocrystals Cambridge Structural Database was undertaken, revealing that stacking T-type interactions just as, if not more important than molecular cocrystals. A total 84% most common coformers dataset aromatic. When analysing dimers, only 20% consist solely strong bonds, with over 50% contacts involving interactions. Combining strength frequency, both stacking/T-type contribute equally to stabilisation lattices. Therefore, we state crystal engineering design concepts future should revolve around supramolecular via instead consider optimising bonding

Язык: Английский

Процитировано

1
Rapid and scalable ruthenium catalyzed meta-C–H alkylation enabled by resonant acoustic mixing DOI Creative Commons
Arnab Dey, Rajesh Kancherla, Kuntal Pal

и другие.

Communications Chemistry, Год журнала: 2024, Номер 7(1)

Опубликована: Дек. 18, 2024

Synthetic chemistry approaches for direct C–H bond alkylation offers a promising alternative to traditional functional-group-centered strategies which often involve multi-step procedures and may suffer from variety of challenges including scalability. Here, we introduce resonant mixing as an efficient method meta-C–H arenes using Ru-catalyst, avoiding the need bulk solvents, external temperature, or light. The described methodology is highly rapid, enabling multigram-scale synthesis meta-alkylation products within short reaction time achieving very high turnover frequency. operates via radical mechanism characterized by its mild conditions, substrate compatibility, exceptional meta-selectivity, all while significantly reducing times. authors acoustic Ru-catalyst mechanism,

Язык: Английский

Процитировано

1
Effect of the Functional Group Position in Coformers on Ternary Cocrystals: A Case of Sulfamoylbenzoic Acids DOI

Luguang Qi,

Shutian Xuanyuan,

Chang Li

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер 24(18), С. 7455 - 7465

Опубликована: Сен. 3, 2024

Ternary cocrystals are an interesting and important topic of multicomponent crystals in crystal engineering. Although some cases ternary strategies have been reported, the number remains limited, related principles not yet well developed. Herein, 4-chloro-3-sulfamoylbenzoic acid 2,4-dichloro-5-sulfamolybenzoic were selected as model materials, pyridine carboxamides (picolinamide, nicotinamide, isonicotinamide) lactams (2-hydroxy-3-methylpyridine, 2-pyridone, 2-hydroxy-6-methylpyridine) used coformers for synthesizing cocrystals. With help powder X-ray diffraction, thermal analysis, nuclear magnetic resonance spectra, four new found, single structures three them successfully analyzed. The functional group position is found to two effects on On one hand, it affects tendency generate binary products. other there a certain match between types coformers. Further theoretical calculations show that geometrical recognition among components more formation than lattice energy.

Язык: Английский

Процитировано

0
Strategy for Balance Energy and Safety: Salt Formation of Nitrogen-Rich Bicyclic Compounds Based on 1,2,4-Triazole DOI

Zhongyu Cui,

Jinghao Wang,

Linlin Wu

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Дек. 12, 2024

Язык: Английский

Процитировано

0
CL-20 Analogs: Structure - Thermal Stability/Decomposition Mechanism Relationships DOI
Valery P. Sinditskii, Nikolay V. Yudin, Valery V. Serushkin

и другие.

Опубликована: Янв. 1, 2023

The thermal decomposition of a number analogues hexanitrohexaazaisowurtzitan (CL-20), in where one or more N-nitro groups have been replaced by another explosophoric unit (diverse N-alkylnitramine N- trinitroethyl), has studied methods isothermal and non-isothermal kinetics. It was found that replacing the group with even thermally stable substituent leads to decrease stability nitrated hexaazaisowurtzitane framework. suggested distorts symmetry strained cage, which affects strength N-NO2 bond. When less than parent CL-20 is installed, initial stage degradation determined kinetics this substituent. One objects study, 4,10-dinitro-2,6,8,12-tetrakis(2,2,2-trinitroethyl) -2,4,6,8,10,12-hexaazaisowurtzitane (8), synthesized for first time; it fully characterized also confirmed X-ray structural data.

Язык: Английский

Процитировано

0