Novel jellyfish-shaped resorcin[4]arene macrocyclic cocrystal via collaboration of macrocyclic chemistry and co-crystal engineering: Insight into structural, noncovalent interactions and computational chemistry

Khan, Arshad; Bushnak, Ibraheem; Jiang, Zhouyu; Usman, Rabia; Choudhari, Prafulla B.; Feng, Chao; Al-Kaysi, Rabih O.; Rahman, Faiz-Ur

doi:10.1016/j.molstruc.2023.137034

Journal of Molecular Structure

2024

DOI: 10.1016/j.molstruc.2023.137034

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Novel jellyfish-shaped resorcin[4]arene macrocyclic cocrystal via collaboration of macrocyclic chemistry and co-crystal engineering: Insight into structural, noncovalent interactions and computational chemistry

Arshad Khan,

Ibraheem Bushnak,

Zhouyu Jiang

et al.

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2024

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Cited by 5 publications

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Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

Dhawan,

Grover,

Saini

et al. 2024

Journal of Molecular Structure

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Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

Dhawan,

Grover,

Saini

et al. 2024

Journal of Molecular Structure

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The DFT Revelation of Optical Properties for Solid-State Anthracene Chalcone Compounds Containing Halogen Groups Modulated by a Charge Transfer Cocrystal Strategy

Jiang,

Zhang,

Gong

et al. 2024

Crystal Growth & Design

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Four charge transfer cocrystals of anthracene chalcone compounds containing halogen groups were designed and prepared based on the π•••π interactions. Four cocrystals were stacked in the identical D•••A•••D•••A•••D•••A mode, with electronrich anthracene chalcone compounds as donors (D) and electrondeficient 1,2,4,5-benzenetetracarbonitrile (TCNB) as the acceptor (A). The successful preparation of cocrystals was confirmed by PXRD and FT-IR tests, and the optical properties of the cocrystals were characterized by solid-state UV and fluorescence tests. Compared with the donors, the UV absorption bands of the four cocrystals had widened to the red region. A significant red shift appeared in the fluorescence emission peaks of the four cocrystals, and the emission quantum yield and fluorescence lifetime were significantly improved. Based on the obtained SXRD crystal data, detailed density functional theory (DFT) calculations were employed to analyze the weak intermolecular interactions in four cocrystals, and the π•••π interactions were quantitatively analyzed to confirm the charge transfer effect. Under the influence of the charge transfer effect, the narrowing of the band gap for the four cocrystals induced the change in the transition dipole moment of the excited state, thus achieving modulation of the optical property. This study combines theoretical calculations and experiments to systematically reveal the conformational relationship between stacking modes and optical properties, which provides guidance for the development of novel optical materials.

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Acceptor-Induced Cooperative Mixed-Stacking Supramolecular Co-Assembly with Enhanced Emissive Characteristics

Zou,

Petroselli,

Bacchiocchi

et al. 2024

Crystal Growth & Design

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Novel jellyfish-shaped resorcin[4]arene macrocyclic cocrystal via collaboration of macrocyclic chemistry and co-crystal engineering: Insight into structural, noncovalent interactions and computational chemistry

Cited by 5 publications

References 69 publications

Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

The DFT Revelation of Optical Properties for Solid-State Anthracene Chalcone Compounds Containing Halogen Groups Modulated by a Charge Transfer Cocrystal Strategy

Acceptor-Induced Cooperative Mixed-Stacking Supramolecular Co-Assembly with Enhanced Emissive Characteristics

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