Noncovalent Interactions and Physicochemical Properties of an 8‐Hydroxyquinolinium‐Bromoferrate (III) Hybrid Material: Experimental and Computational Approaches DOI Open Access

Aycha Jellali,

Amel Haouas,

Najla Karâa

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(6)

Опубликована: Фев. 1, 2025

Abstract A novel organic‐inorganic ferrate (III) hybrid compound, bis(8‐hydroxyquinolinium) tetrabromoferrate bromide [(8‐HQ)₂FeBr₄]Br, was synthesized at room temperature via the slow evaporation method. Single‐crystal X‐ray crystallography, coupled with Hirshfeld surface analysis, revealed that noncovalent assembly is governed by classical (O─H···Br and N─H···Br) unconventional (C─H···Br) hydrogen bonding, as well π‐stacking interactions. Notably, a unique Anion···π interaction between [FeBr₄]⁻ anion hydroxyquinoline heterocycle observed. Furthermore, multi‐approach quantum mechanical method dispersion‐corrected DFT (ωB97X‐D/aug‐cc‐pVTZ) employed to analyze all identified interactions, providing insights into their strength nature. In addition, vibrational characteristics optical properties were investigated using Infrared Raman spectroscopies, UV–visible photoluminescence (PL) techniques. Finally, frontier molecular orbital (FMO) Mulliken charge analyses performed determine electronic features of compound. strong agreement found experimental theoretical findings.

Язык: Английский

Noncovalent Interactions and Physicochemical Properties of an 8‐Hydroxyquinolinium‐Bromoferrate (III) Hybrid Material: Experimental and Computational Approaches DOI Open Access

Aycha Jellali,

Amel Haouas,

Najla Karâa

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(6)

Опубликована: Фев. 1, 2025

Abstract A novel organic‐inorganic ferrate (III) hybrid compound, bis(8‐hydroxyquinolinium) tetrabromoferrate bromide [(8‐HQ)₂FeBr₄]Br, was synthesized at room temperature via the slow evaporation method. Single‐crystal X‐ray crystallography, coupled with Hirshfeld surface analysis, revealed that noncovalent assembly is governed by classical (O─H···Br and N─H···Br) unconventional (C─H···Br) hydrogen bonding, as well π‐stacking interactions. Notably, a unique Anion···π interaction between [FeBr₄]⁻ anion hydroxyquinoline heterocycle observed. Furthermore, multi‐approach quantum mechanical method dispersion‐corrected DFT (ωB97X‐D/aug‐cc‐pVTZ) employed to analyze all identified interactions, providing insights into their strength nature. In addition, vibrational characteristics optical properties were investigated using Infrared Raman spectroscopies, UV–visible photoluminescence (PL) techniques. Finally, frontier molecular orbital (FMO) Mulliken charge analyses performed determine electronic features of compound. strong agreement found experimental theoretical findings.

Язык: Английский

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