An extensive experimental and DFT studies on highly selective detection of nitrobenzene through deferasirox based new fluorescent sensor

Muhammad Zahid Ullah; Sohail Anjum Shahzad; Mohammed A Assiri; Hasher Irshad; Sanwa Rafique; Syed Ahmed Shakir; Amara Mumtaz

doi:10.1016/j.saa.2023.123607

An extensive experimental and DFT studies on highly selective detection of nitrobenzene through deferasirox based new fluorescent sensor

Spectrochim Acta A Mol Biomol Spectrosc. 2024 Feb 5:306:123607. doi: 10.1016/j.saa.2023.123607. Epub 2023 Nov 4.

Authors

Muhammad Zahid Ullah¹, Sohail Anjum Shahzad², Mohammed A Assiri³, Hasher Irshad¹, Sanwa Rafique¹, Syed Ahmed Shakir¹, Amara Mumtaz⁴

Affiliations

¹ Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, University Road, Abbottabad 22060, Pakistan.
² Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, University Road, Abbottabad 22060, Pakistan. Electronic address: sashahzad@cuiatd.edu.pk.
³ Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61514, P. O. Box 9004, Saudi Arabia.
⁴ Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, University Road, Abbottabad 22060, Pakistan. Electronic address: amaramumtaz@cuiatd.edu.pk.

PMID: 37948931
DOI: 10.1016/j.saa.2023.123607

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.

Keywords: DFT; Nitrobenzene; Non-covalent interaction; PET; SAPT0.