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A mechanism of luminescent covalent organic framework for the detection of NH3

Abstract

The interaction between a luminescent covalent organic framework (COF) and the indoor pollutant NH3 was investigated based on density functional theory and time-dependent density functional theory. The frontier molecular orbitals and electronic configuration showed that the luminescence mechanism of a COF was strongly affected by the hydrogen bond between the COF and NH3. In addition, the calculated hydrogen bond length, infrared (IR) spectra, and proton nuclear magnetic resonance (1H NMR) spectroscopy analysis indicated that the hydrogen bond in the S1 state was enhanced, which is identical to the calculated results of electronic excitation energies. The fluorescence rate coefficient of the COF reduced when interacting with NH3. The hydrogen bond between the COF and NH3 in the S1 state is critical for the COF luminescent properties, which means that the COF shows potential application in the detection of NH3.

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Publication details

The article was received on 15 Jan 2019, accepted on 15 May 2019 and first published on 15 May 2019


Article type: Paper
DOI: 10.1039/C9NJ00243J
New J. Chem., 2019, Accepted Manuscript

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    A mechanism of luminescent covalent organic framework for the detection of NH3

    Y. Yang, Z. Zhao, Y. Yang, G. Li and C. Hao, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ00243J

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