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A 2D covalent organic framework as a sensor for detecting formaldehyde.

Yaping Wang1, Zhengyan Zhao2, Guanglan Li1

  • 1State Key Laboratory of Fine Chemicals, Dalian University of Technology, Panjin, 124221, China.

Journal of Molecular Modeling
|June 8, 2018
PubMed
Summary
This summary is machine-generated.

Covalent organic frameworks (COFs) can detect formaldehyde, a major indoor pollutant. Enhanced hydrogen bonding between COF and formaldehyde in the excited state weakens luminescence, enabling formaldehyde sensing.

Keywords:
Covalent organic frameworkFormaldehyde sensorHydrogen bondingTDDFT

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Environmental Science

Background:

  • Formaldehyde is a primary indoor air pollutant.
  • Covalent Organic Frameworks (COFs) are advanced porous materials with potential sensing applications.

Purpose of the Study:

  • To investigate the mechanism of formaldehyde identification by COFs.
  • To explore the interaction between COFs and formaldehyde using theoretical methods.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Time-dependent (TD) DFT approaches.
  • Analysis of geometric parameters, IR spectra, 1H-NMR chemical shifts, and electronic transition energies.

Main Results:

  • Furcate hydrogen bonding between COF and formaldehyde is enhanced in the excited S1 state.
  • This enhanced bonding is detrimental to the luminescence of the COF.
  • Fluorescence rate coefficients indicate a significantly weakened luminescence due to strengthened hydrogen bonding.

Conclusions:

  • The study demonstrates that COFs can act as sensors for formaldehyde detection.
  • Theoretical calculations provide insights into the sensing mechanism.
  • The weakened luminescence phenomenon offers a quantitative method for formaldehyde sensing.