CTV Based Sensor for the Rapid Detection of Nitro Toluene With Computational Studies and Molecular Modelling

A new tri-naphthoylated Cyclotriveratrylene molecule has been synthesized for the rapid and sensitive detection of 4-nitrotoluene (4-NT) among various nitro aromatic compounds (NACs) by using a spectrofluorimetric method. The newly derrivatized cyclotriveratrylene compound is successfully confirmed by using the available techniques of ¹H-NMR, ¹³CNMR, and ESI-MS. This synthesised molecule is 1NC-CTV (1-Naptholy Chloride-Cyclotriveratrylene). Strong quenching in the fluorescence intensity of 1NC-CTV was observed upon the addition of 4-NT. Further quantum yield studies were carried out and by using the stern volmer it was concluded that the fluorescence quenching mechanism is dynamic or static. The molecule 1NC-CTV was further studied with the help of computational methods such as molecular docking to study the binding interactions and properties of the molecule.