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• W3196200963 startingPage "131374" @default.
• W3196200963 abstract "A donor–acceptor molecular ensemble containing pyrene and dinitrobenzene groups was synthesized using a facile two-step synthetic approach, involving the Strecker reaction and amino acylation reaction. The molecular structure and packing properties in the crystalline state were characterized by single crystal X-ray crystallography in combination with Hirshfeld surface analysis. The cyanomethylcarbamoyl bridge in the molecule was found to act as an efficient hydrogen bond donor to interact with fluoride anion, forming a stable 1:1 hydrogen-bonded complex. The fluoride binding resulted in interesting fluorescence turn-on performance, even though this molecular ensemble carries a dinitrobenzene, which is generally known to cause fluorescence quenching due to its strongly electron-withdrawing ability. The detailed electronic, frontier molecular orbital, and vertical electronic transition properties were further modelled by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to rationalize the experimentally observed structural and spectroscopic results." @default.
• W3196200963 created "2021-08-30" @default.
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• W3196200963 date "2022-01-01" @default.
• W3196200963 modified "2023-10-02" @default.
• W3196200963 title "Joint experimental and computational studies of a cyanomethylcarbamoyl-bridged pyrene–dinitrobenzene molecular ensemble" @default.
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• W3196200963 doi "https://doi.org/10.1016/j.molstruc.2021.131374" @default.
• W3196200963 hasPublicationYear "2022" @default.
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