TD-DFT insights into the sensing potential of the luminescent covalent organic framework for indoor pollutant formaldehyde

被引：8

作者：

Hussain, Manzoor ^{[1
,2
]}

Song, Xuedan ^{[1
]}

Shah, Shaheen ^{[2
]}

Hao, Ce ^{[1
]}

机构：

[1] Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China

[2] Karakoram Int Univ KIU, Dept Chem, Gilgit 15100, Gilgit Baltista, Pakistan

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2020年 / 224卷

基金：

中国国家自然科学基金;

关键词：

Luminescent (TT-COF); Electronically excited states; Hydrogen bonding; MOMAP; DENSITY-FUNCTIONAL THEORY; EXCITED-STATE PROPERTIES; HYDROGEN-BOND; TRIPLET; COUMARIN-102; CHROMOPHORE; ABSORPTION; MECHANISMS; SOLVENTS;

D O I：

10.1016/j.saa.2019.117432

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：8