Abstract
It is of important theoretical significance to research the mechanism of luminescent covalent organic frameworks (LCOFs) for detecting nitro-explosives. The interaction between LCOF-BTT1 and nitrobenzene has been investigated by DFT and TDDFT methods. By studying electronic configurations and frontier molecular orbitals, the luminescence mechanism of LCOF-BTT1 has changed due to the hydrogen bonding formed between LCOF-BTT1 and nitrobenzene (Complex 1). Further study of electronic transition energies, hydrogen bond lengths, 1H NMR and IR spectra of Complex 1 reveals that hydrogen bonding is stronger in the excited state than in the ground state, indicating fluorescence quenching. Furthermore, the fluorescence rate coefficient and the internal conversion rate coefficient of Complex 1 are correspondingly decreased and increased, indicating that the increase in the strength of hydrogen bonding in the excited state is beneficial to the non-radiative transition and is not conducive to the radiation transition.
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