State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China; Department of Chemistry, Karakoram International University (KIU), Gilgit 15100, Gilgit-Baltistan, Pakistan.
State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Jan 5;224:117432. doi: 10.1016/j.saa.2019.117432. Epub 2019 Jul 27.
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.
本文使用密度泛函理论和含时方法研究了基于噻吩并[2,3-b]噻吩的发光共价有机框架（TT-COF）对甲醛的灵敏度。通过比较几何形状、电子跃迁能、结合能、紫外-可见和红外光谱，探讨了氢键动力学。前沿分子轨道分析、自然布居分析和绘制的电子密度差图通过电子密度分布明确描述了猝灭过程。MOMAP 程序说明了由于 TT-COF-HCHO 络合物辐射速率常数的猝灭。此外，S1-T1 能隙描述了通过系间窜越促进发光猝灭。所有这些结果都阐述了 TT-COF 检测甲醛的潜力。
