TD-DFT insights into the sensing potential of the luminescent covalent organic framework for indoor pollutant
Manzoor Hussain1, Xuedan Song2, Shaheen Shah3
1State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China; Department of Chemistry, Karakoram International University (KIU), Gilgit 15100, Gilgit-Baltistan, Pakistan.
Abstract:
This paper investigates the sensitivity of the luminescent thieno[2,3-b]thiophene-based covalent organic framework (TT-COF) towards the formaldehyde using the density functional theory and time-dependent method. The hydrogen bonding dynamics is explored by comparison of geometries, electronic transition energies, binding energies, UV-vis, and infrared spectra. Frontier molecular orbitals examination, natural population analysis, and plotted electron density difference map describe the quenching process explicitly via electron density distribution. The MOMAP program illuminates the quenching owing to TT-COF-HCHO complex radiative rate constant. Furthermore, the S1-T1 energy gap describes the facilitation of the luminescence quenching through the intersystem crossing. Above all results elaborate the TT-COF's potential to detect the formaldehyde.
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