Synthesis, structures, and computational studies of methoxydisubstituted bis(salamo)-type homopolynuclear Cu(II) and Co(II) complexes

Journal of Coordination Chemistry, Год журнала: 2023, Номер 76(9-10), С. 1157 - 1172

Опубликована: Май 19, 2023

Centrosymmetric homopolynuclear Cu(II) and Co(II) chelated complexes, [Cu2(L)(H2O)2] (1) [Co4(L)(μ-OAc)2(CH3OH)4(OAC)2]⋅2CH2Cl2 (2), were synthesized using a new symmetrical methoxy-disubstituted bis(salamo)-type ligand, H4L, with salts in organic solvents. Complexes 1 2 structurally characterized by single-crystal X-ray crystallography. The results indicated that is five-coordinate dinuclear structure containing tetranuclear complex two distinct six-coordinate environments. Furthermore, pack into three-dimensional two-dimensional extended networks, respectively. UV–Vis spectra, IR Hirshfeld surface analyses of the complexes carried out to further characterize coordination between H4L metal(II) ions. Fluorescence methods used interrogate coordination, where changes emission varied amounts ligand supported solution-phase ratios ion 1:2 1:4,

Язык: Английский

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Mechanical Effects of Elastic Crystals Driven by Natural Sunlight and Force

Angewandte Chemie International Edition, Год журнала: 2023, Номер 62(48)

Опубликована: Окт. 13, 2023

Abstract Flexible crystals that can capture solar energy and convert it into mechanical are promising for a wide range of applications such as information storage actuators, but obtaining them remains challenge. Herein, an elastic crystal barbiturate derivative was found to be excellent candidate, demonstrating plastic bending behavior under natural sunlight irradiation. 1 H NMR high‐resolution mass spectrum data microcrystals before after light irradiation demonstrated light‐induced [2+2] cycloaddition the driving force photomechanical effects. Interestingly, retained even This is first report flexible driven by have both properties elasticity. Furthermore, regulation passive output direction transport objects applying forces demonstrated.

Язык: Английский

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Multi-color long persistent luminescence in metal-organic frameworks regulated by dual channels of distorted second building units and organic ligand and applied in printing, message encryption and writing

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 161076 - 161076

Опубликована: Фев. 1, 2025

Язык: Английский

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Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials

Crystal Growth & Design, Год журнала: 2022, Номер 22(2), С. 954 - 970

Опубликована: Янв. 13, 2022

Crystal engineering is a highly efficient way to create new materials with the desired properties. Energetic cocrystallization has been thriving for ∼10 years since appearance of series TNT-based energetic cocrystals (ECCs). ECCs serve as one important aspect crystal (EMs). This article presents brief overview regarding component, intermolecular interaction, packing structure, main properties, and preparation, well theoretical treatment some issues raised future development. In most cases, properties an ECC are each moderated between those pure components, setting basis tuning by existing molecules, instead synthesizing molecules; meanwhile, there also exceptions, such higher density, detonation or lower impact sensitivity in comparison both components. These exceptions mutated will expand EMs. Generally, currently staying at primary stage, much effort being required solve urgent issues, property evaluation, large-scale fabrication, applications. Still, promising alternative EMs after all, it huge challenge synthesize satisfactory molecule.

Язык: Английский

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Polynitro-functionalized 4-phenyl-1H-pyrazoles as heat-resistant explosives

Organic & Biomolecular Chemistry, Год журнала: 2023, Номер 21(32), С. 6604 - 6616

Опубликована: Янв. 1, 2023

This work demonstrates the synthesis, characterization, and energetic properties’ evaluation of polynitro-functionalized 4-phenyl-1 H -pyrazole-based heat-resistant explosives.

Язык: Английский

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Combinatorial Effect of Syringic Acid-Pyrazinamide Adduct against Luminal Type Breast Cancer Investigated through DFT, Drug-Likeness, and Molecular Docking Simulation

Polycyclic aromatic compounds, Год журнала: 2023, Номер unknown, С. 1 - 29

Опубликована: Май 21, 2023

Luminal type breast cancer is a of that has favorable prognosis in comparison to other forms. In accordance with the proliferation index, luminal-type malignancy divided as luminal A and B types. The combination two molecules will be more effective strategy for treatment cancer. this study, structural different spectroscopic parameters 4-hydroxy3, 5-dimethoxybenzoic acid-pyrazine 2-carboxamide cocrystal were calculated using quantum mechanics employing B3LYP/6–311++G (d,p) approach. With use XRD data, optimized geometrical compared. HOMO-LUMO, molecule electrostatic potential surfaces, vibrational investigations are all computed. possibility charge transmission inside particle demonstrated by minimal HOMO–LUMO energy gap. existence intermolecular OH…O hydrogen bonds, which brought about interface oxygen lone pair anti-bonding orbital, was NBO examination. drug-likeness possessions exhibited safety profile 4-hydroxy-3,5-dimethoxybenzoic acid-pyrazine-2-carboxamide adduct. results molecular docking indicate acid pyrazine revealed better binding ability against proteins values −8.3, −7.6, −8.7 kcal/mol.

Язык: Английский

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1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB): Enlightening the way to create new Low-Sensitivity and High-Energy materials from a viewpoint of multiscale

Chemical Engineering Journal, Год журнала: 2024, Номер 490, С. 151737 - 151737

Опубликована: Апрель 27, 2024

Язык: Английский

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Insights into Structural and Energetic Features of 3,5-Dinitropyrazole-4-carboxylic Acid and Its Energetic Salts

Crystal Growth & Design, Год журнала: 2024, Номер 24(16), С. 6790 - 6799

Опубликована: Июль 31, 2024

The dominance of nitro pyrazole-based explosives in the recently reported high-performing energetic materials motivated us to comprehensively investigate energy–stability correlation among different compounds based on 3,5-dinitro pyrazoles employing various computational methods. We also explored and physicochemical properties overlooked compound 3,5-dinitropyrazole-4-carboxylic acid (CDNP). This study revealed that CDNP exhibits highest thermal stability 4-substituted-3,5-dinitropyrazoles, combined with an acceptable performance. These characteristics are attributed its layered packing, strong intermolecular interactions, carbonyl bonds. Furthermore, dicationic salt formation further allowed fine-tune overall performance stability. dihydroxylammonium (5) shows best performance, comparable well-known traditional explosive TATB, good low sensitivity toward impact friction.

Язык: Английский

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Synthesis of energetic salts based on 4-nitro-5-dinitromethyl-1,2,3-1H-triazole

CrystEngComm, Год журнала: 2024, Номер 26(12), С. 1730 - 1737

Опубликована: Янв. 1, 2024

We have successfully synthesized 4-nitro-5-dinitromethyl-1,2,3-triazole by combining dinitromethyl and nitro groups with 1,2,3-triazole, further prepared several energetic salts higher density good detonation properties.

Язык: Английский

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A green oxidizer based on 1,2,3-triazole with a high oxygen balance of +23.3%: a promising replacement of ammonium perchlorate in solid propellants

Journal of Materials Chemistry A, Год журнала: 2024, Номер 12(23), С. 13682 - 13688

Опубликована: Янв. 1, 2024

A triazole compound (JY-23) with the largest number of nitro groups (seven groups) was designed and synthesized.

Язык: Английский

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