Nabeela’s scientific contributions

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Publications (1)

Optimised geometry of C5N2 at PBE0-D3BJ/def2SVP with five binding sites i.e., central cavity (A), triazine site (B), benzene ring (C), hydrogenated benzene ring (D) and pyrazine ring (E). Blue color shows the nitrogen atom, grey shows the carbon atom and greyish-white shows the hydrogen
The stable optimised structure of 1,3-DNB@C5N2, TNT@C5N2 and picric acid@C5N2 at PBE0-D3BJ/def2SVP level of theory. Interacting atoms of analytes and substrate have been shown by dotted lines
Visual representation of BCPs via QTAIM analysis of the considered analytes@C5N2 complexes
3D isosurface and 2D RDG graph of nitroaromatics analytes@C5N2 complexes
HOMO–LUMO orbitals densities of the pristine C5N2, PA@C5N2, TNT @C5N2 and 1,3-DNB@C5N2

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Detection of nitro-aromatics using C5N2 as an electrochemical sensor: a DFT approach
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September 2024

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1 Citation

Nabeela

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Nitroaromatics impose severe health problems and threats to the environment. Therefore, the detection of such hazardous substances is essential to save the whole ecosystem. Herein, the C5N2 sheet is used as an electrochemical sensor for the detection of 1,3-dinitrobenzene (1,3-DNB), trinitrotoluene (TNT), and picric acid (PA) using the PBE0/def2SVP level of theory as implemented in Gaussian 16. The highest interaction energy was observed for the picric acid@C5N2 complex. The trend in interaction energies for the studied system is PA@C5N2 >TNT@C5N2 >1,3-DNB@C5N2. The studied systems were further analysed by qualitative and quantitative analyses to determine the interactions between the nitroaromatic analytes and the C5N2 sheet. Electronic properties of all analytes@C5N2 complexes have been examined by NBO, EDD, FMO and DOS analysis. QTAIM analysis depicts the stronger non-covalent interactions for the PA@C5N2, which shows consistency with interaction energy and NCI analysis. Furthermore, NBO and FMO analyses show that the C5N2 substrate exhibits high sensitivity and selectivity towards the picric acid compared to TNT and 1,3-DNB nitroaromatics. EDD and DOS analyses are in agreement with NBO and FMO analyses. Furthermore, the recovery time of the studied system has been computed to determine the efficiency of C5N2 material as an electrochemical sensor. Overall, the results show that carbon nitride can be a good sensor for the detection of nitroaromatics.

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