Computational insights into the formation driving force of CL-20 based solvates and their desolvation process

CrystEngComm ◽  
2021 ◽  
Author(s):  
Kun Wang ◽  
Weihua Zhu
Keyword(s):  
Intermolecular Interactions ◽  
Driving Force ◽  
Molecular Structures ◽  
Detonation Performance ◽  
Crystal And Molecular Structures ◽  
Formation Driving

The crystal and molecular structures, intermolecular interactions, detonation performance, and desolvation process of pure γ-CL-20 and its solvates, namely CL-20/DMF (N,N-dimethylformamide), CL-20/DO (1,4-dioxane) and, CL-20/NMP (N-methyl-2-pyrrolidone), were comparatively studied by...

Direct insight into the formation driving force, sensitivity and detonation performance of the observed CL-20-based energetic cocrystals

CrystEngComm ◽  
2018 ◽  
Vol 20 (38) ◽  
pp. 5790-5800 ◽  
Author(s):  
Binghui Duan ◽  
Yuanjie Shu ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Xianming Lu ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Driving Force ◽  
Underlying Mechanism ◽  
Detonation Performance ◽  
Force Sensitivity ◽  
Insight Into ◽  
Formation Driving

This work elucidated the underlying mechanism of the dramatic and divergent physicochemical properties of CL-20-based energetic cocrystals.

Intermolecular Interactions in Solid-State Metalloporphyrins and Their Impacts on Crystal and Molecular Structures

2014 ◽  
Vol 53 (21) ◽  
pp. 11552-11562 ◽  
Author(s):  
Seth C. Hunter ◽  
Brenda A. Smith ◽  
Christina M. Hoffmann ◽  
Xiaoping Wang ◽  
Yu-Sheng Chen ◽  
...  
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Molecular Structures ◽  
Crystal And Molecular Structures

A Solvent-Dependent and Electrochemically Controlled Self-Assembling/Disassembling System

2003 ◽  
Vol 68 (9) ◽  
pp. 1647-1662 ◽  
Author(s):  
Valeria Amendola ◽  
Massimo Boiocchi ◽  
Yuri Diaz Fernandez ◽  
Carlo Mangano ◽  
Piersandro Pallavicini
Keyword(s):  
Equilibrium Mixture ◽  
Bidentate Ligand ◽  
Molecular Structures ◽  
The Self ◽  
Molar Ratio ◽  
Crystal And Molecular Structures ◽  
Self Assembling ◽  
Irreversible Oxidation ◽  
Irreversible Reduction ◽  
Metal Ligand

The bis-bidentate ligand R,S-1,2-diphenyl-N,N'-bis(2-quinolinemethylidene)ethane-1,2-diamine (ligand 4), containing two (iminomethyl)quinoline moieties separated by a cis-1,2-diphenylethylene spacer, forms stable complexes with both CuI and CuII. With CuII, the monomeric 1:1 complex [CuII(4)]2+ is obtained both in CH3CN and CH2Cl2. With CuI and overall 1:1 metal/ligand molar ratio, an equilibrium mixture is obtained in CH3CN, consisting of [CuI(4)2]+, [CuI2(4)2]2+ and [CuI2(4)(CH3CN)4]2+. The preponderant species is the two-metal one-ligand "open" complex [CuI2(4)(CH3CN)4]2+, in which each Cu+ cation is coordinated in a tetrahedral fashion by one (iminomethyl)quinoline unit and by two CH3CN molecules. Precipitation from the equilibrium mixture yields only crystals of [CuI2(4)(CH3CN)4](ClO4)2·2CH3CN, whose crystal and molecular structures have been determined. On the other hand, in the poorly coordinating CH2Cl2 solvent, only the dimeric helical [CuI2(4)2]2+ complex is obtained, when the overall metal/ligand 1:1 molar ratio is chosen. Addition of large quantities of acetonitrile to solutions of [CuI2(4)2]2+ in dichlorometane results in the formation of [CuI2(4)(CH3CN)4]2+, i.e. in the solvent-driven disassembling of the CuI helicate. While electrochemistry in CH3CN is poorly defined due to the presence of more than one CuI species, cyclic voltammetry experiments carried out in CH2Cl2 revealed a well defined behavior, with irreversible oxidation of [CuI2(4)2]2+ and irreversible reduction of [CuII(4)]2+ taking place at separate potentials (∆E ≈ 700 mV). Irreversibility and separation of the redox events are due to the self-assembling and disassembling processes following the reduction and oxidation, respectively.

Synthesis of Trispirocyclotriphosphazenes with Oxaphosphorine Rings and Their Crystal and Molecular Structures

2021 ◽  
Vol 60 (7) ◽  
pp. 5014-5020
Author(s):  
Yuji Tada ◽  
Atsushi Sunada ◽  
Riki Watanabe ◽  
Makoto Kanazawa ◽  
Keiichiro Utsumi
Keyword(s):  
Molecular Structures ◽  
Crystal And Molecular Structures

Crystal and molecular structures of the complexes of dimethyltin dihalides with dimethyl sulfoxide and dimethylformamide

1978 ◽  
Vol 19 (1) ◽  
pp. 91-98 ◽  
Author(s):  
L. A. Aslanov ◽  
V. M. Ionov ◽  
V. M. Attiya ◽  
A. B. Permin ◽  
V. S. Petrosyan
Keyword(s):  
Dimethyl Sulfoxide ◽  
Molecular Structures ◽  
Crystal And Molecular Structures
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