Synthesis and Tetraphenylethylene-Based Aggregation-Induced Emission Probe for Rapid Detection of Nitroaromatic Compounds in Aqueous Media
Mehwish Qayyum, Tayyaba Bushra, Zulfiqar Ali Khan, Hira Gul, Shumaila Majeed, Cong Yu, Umar Farooq, Ahson Jabbar Shaikh, Sohail Anjum Shahzad
Abstract
O/THF) content due to extensive formation of aggregates. The AIE properties of THTPE have been utilized for facile detection of nitroaromatic compounds (NACs) (1.0 nM) through a fluorescence quenching mechanism. A paper strip adsorbed with the AIE-based THTPE fluorophore is developed for rapid and convenient detection of NAC-based analytes. Further, interaction of THTPE with analytes is also studied via Gaussian software at the DFT/B3LYP/6-31G(d) level of theory. Interaction energy, frontier molecular orbitals (FMOs), and non-covalent interaction (NCI) analyses are studied by using the same method. Computational results revealed that nitrobenzene (NB) has the strongest interaction while 1,3-dinitrobenzene (DNB) exhibits the least interaction with the sensor molecule. These computational results clearly demonstrate good agreement with experimental data.