A New Organic–Inorganic Hybrid Compound (C5H8N3)2[Cu2Cl6]: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Vibrational Properties and DFT Calculations

Jaziri, Emna; Khedhiri, Lamia; Soudani, Sarra; Ferretti, Valeria; Lefèbvre, Frédéric; Fujita, Wataru; Nasr, C. Ben

doi:10.1007/s10876-020-01771-1

Cited by 4 publications

(2 citation statements)

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“…In the study of energetic materials, the Hirshfeld surface approach is a viable option for elucidating the stacking structure of molecules and other key properties such as intermolecular interaction, including hydrogen bonding, halogen bonding, and lone pair stacking [49] . Hirshfeld surface analysis and fingerprint plot of [(CH 3 ) 4 N] 2 CuBr 4 were obtained using Crystal explorer [50] …”

Section: Resultsmentioning

confidence: 99%

“…[49] Hirshfeld surface analysis and fingerprint plot of [(CH 3 ) 4 N] 2 CuBr 4 were obtained using Crystal explorer. [50] Hirshfeld's surface of the molecules not only describes the intermolecular interaction but the electrons of the premolecule corresponding to the molecule and the other neighboring molecules. The normalized contact distance (d norm ) is calculated as follows(4): [40]…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

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Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH₃)₄N]₂CuBr₄ Single Crystals

Dinesh,

Singh

2024

ChemistrySelect

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Organic‐inorganic metal halide single crystals have attracted a lot of attention due to their flexible structural design and excellent optoelectronic applications. This study details the synthesis of copper‐based [(CH3)4N]2CuBr4 hybrid metal halide single crystals via a slow evaporation method. The crystal structure, crystal habit, chemical groups, intermolecular interactions, electrical properties of the sample were studied via single crystal x‐ray diffraction, scanning electron microscopy, Raman and Fourier transform infrared spectrometer, Hirshfeld surface analysis, impedance spectroscopy, and modulus spectroscopy, respectively. An orthorhombic crystal system with the non‐centrosymmetric space group Pna21 was identified at room temperature. The deformation in the tetrahedra was calculated by the bond angle and bond length deformation index. The Cole‐Cole plot displayed the existence of depressed semicircles, which indicated the predominant distribution of grains, further confirmed by the SEM image. The deformed semi‐circular arcs on the electric modulus curve undeniably prove that the bulk effect dominates the material‘s electrical properties. Significantly, the compound presents a phase transition at ~240 K and excellent thermal stability up to a temperature of 400 K. Therefore, our research sheds light on the temperature dependence of electrical responses in these hybrid crystals and gives inspiration for the development of single crystal‐based efficient energy devices.

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Section: Resultsmentioning

confidence: 99%

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH₃)₄N]₂CuBr₄ Single Crystals

Dinesh,

Singh

2024

ChemistrySelect

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Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Molecular Docking, IR Spectroscopy and DFT Calculations of a Novel 2D Layered Hybrid Compound (C6H10N3O)2Cu2Cl6

et al. 2022

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Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material

Jaziri

Louis²,

Gharbi³

et al. 2022

Journal of Molecular Structure

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A New Organic–Inorganic Hybrid Compound (C5H8N3)2[Cu2Cl6]: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Vibrational Properties and DFT Calculations

Cited by 4 publications

References 51 publications

Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH₃)₄N]₂CuBr₄ Single Crystals

Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH₃)₄N]₂CuBr₄ Single Crystals

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Molecular Docking, IR Spectroscopy and DFT Calculations of a Novel 2D Layered Hybrid Compound (C6H10N3O)2Cu2Cl6

Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material

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A New Organic–Inorganic Hybrid Compound (C5H8N3)2[Cu2Cl6]: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Vibrational Properties and DFT Calculations

Cited by 4 publications

References 51 publications

Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH3)4N]2CuBr4 Single Crystals

Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH3)4N]2CuBr4 Single Crystals

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Molecular Docking, IR Spectroscopy and DFT Calculations of a Novel 2D Layered Hybrid Compound (C6H10N3O)2Cu2Cl6

Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material

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Product

Resources

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Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH₃)₄N]₂CuBr₄ Single Crystals

Structural Elucidation of Electrical and Optical Properties in Lead‐free Organic‐Inorganic Copper Bromide [(CH₃)₄N]₂CuBr₄ Single Crystals