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An extensive experimental and DFT studies on highly selective detection of nitrobenzene through deferasirox based new
Muhammad Zahid Ullah1, Sohail Anjum Shahzad1, Mohammed A Assiri2
1Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, University Road, Abbottabad 22060, Pakistan.
Abstract:
A deferasirox based substituted triazole amine sensor TAD has been synthesized for the highly selective detection of nitrobenzene in real samples. Sensor TAD exhibited selective quenching response against nitrobenzene among the other nitroaromatic compounds (NACs). Photoinduced electron transfer (PET) process was devised as plausible sensing mechanisms which was supported via UV-visible and fluorescence spectroscopy, 1H NMR titration experiment, density functional theory (DFT) analysis and Job's plot. Non-covalent interaction (NCI) analysis and Bader's quantum theory of atoms in molecules (QTAIM) analysis were performed to investigate the presence of non-covalent interactions and symmetry perturbation theory (SAPT0) was performed for energy decomposition and quantitative analysis of interaction energies between sensor TAD and NB. Furthermore, sensor TAD was practically applied for the identification of NB in real samples.
