Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach
V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigati...
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MDPI AG
2023-01-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/2/251 |
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| author | Yasair S. S. Al-Faiyz Sehrish Sarfaraz Muhammad Yar Sajida Munsif Adnan Ali Khan Bin Amin Nadeem S. Sheikh Khurshid Ayub |
| author_facet | Yasair S. S. Al-Faiyz Sehrish Sarfaraz Muhammad Yar Sajida Munsif Adnan Ali Khan Bin Amin Nadeem S. Sheikh Khurshid Ayub |
| author_sort | Yasair S. S. Al-Faiyz |
| collection | DOAJ |
| description | V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (C<sub>2</sub>N) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM. Adsorption of V-series nerve agents on C<sub>2</sub>N quantum dots is explored at M05-2X/6-31++G(d,p) level of theory. The level of theory chosen is quite adequate in systems describing non-bonding interactions. The adsorption behavior of nerve agents is characterized by interaction energy, non-covalent interaction (NCI), Bader’s quantum theory of atoms in molecules (QTAIM), frontier molecular orbital (FMO), electron density difference (EDD), and charge transfer analysis. The computed adsorption energies of the studied complexes are in the range of −12.93 to −17.81 kcal/mol, which indicates the nerve agents are physiosorbed onto C<sub>2</sub>N surface through non-covalent interactions. The non-covalent interactions between V-series and C<sub>2</sub>N are confirmed through NCI and QTAIM analysis. EDD analysis is carried out to understand electron density shifting, which is further validated by natural bond orbital (NBO) analysis. FMO analysis is used to estimate the changes in energy gap of C<sub>2</sub>N on complexation through HOMO-LUMO energies. These findings suggest that C<sub>2</sub>N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents. |
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| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T11:33:18Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
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| series | Nanomaterials |
| spelling | doaj.art-2a41bad02e844c85b9801bc7d66283cf2023-11-30T23:47:14ZengMDPI AGNanomaterials2079-49912023-01-0113225110.3390/nano13020251Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT ApproachYasair S. S. Al-Faiyz0Sehrish Sarfaraz1Muhammad Yar2Sajida Munsif3Adnan Ali Khan4Bin Amin5Nadeem S. Sheikh6Khurshid Ayub7Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi ArabiaDepartment of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, PakistanDepartment of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, PakistanDepartment of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, PakistanCentre for Computational Materials Science, University of Malakand, Chakdara 18800, PakistanDepartment of Physics, Abbottabad University of Science & Technology, Abbottabad 22010, PakistanChemical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, BruneiDepartment of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, PakistanV-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (C<sub>2</sub>N) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM. Adsorption of V-series nerve agents on C<sub>2</sub>N quantum dots is explored at M05-2X/6-31++G(d,p) level of theory. The level of theory chosen is quite adequate in systems describing non-bonding interactions. The adsorption behavior of nerve agents is characterized by interaction energy, non-covalent interaction (NCI), Bader’s quantum theory of atoms in molecules (QTAIM), frontier molecular orbital (FMO), electron density difference (EDD), and charge transfer analysis. The computed adsorption energies of the studied complexes are in the range of −12.93 to −17.81 kcal/mol, which indicates the nerve agents are physiosorbed onto C<sub>2</sub>N surface through non-covalent interactions. The non-covalent interactions between V-series and C<sub>2</sub>N are confirmed through NCI and QTAIM analysis. EDD analysis is carried out to understand electron density shifting, which is further validated by natural bond orbital (NBO) analysis. FMO analysis is used to estimate the changes in energy gap of C<sub>2</sub>N on complexation through HOMO-LUMO energies. These findings suggest that C<sub>2</sub>N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.https://www.mdpi.com/2079-4991/13/2/251organophosphorus compoundsV-series nerve agentsfrontier molecular orbital (FMO)electron density differences (EDD)sensing |
| spellingShingle | Yasair S. S. Al-Faiyz Sehrish Sarfaraz Muhammad Yar Sajida Munsif Adnan Ali Khan Bin Amin Nadeem S. Sheikh Khurshid Ayub Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach Nanomaterials organophosphorus compounds V-series nerve agents frontier molecular orbital (FMO) electron density differences (EDD) sensing |
| title | Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach |
| title_full | Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach |
| title_fullStr | Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach |
| title_full_unstemmed | Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach |
| title_short | Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach |
| title_sort | efficient detection of nerve agents through carbon nitride quantum dots a dft approach |
| topic | organophosphorus compounds V-series nerve agents frontier molecular orbital (FMO) electron density differences (EDD) sensing |
| url | https://www.mdpi.com/2079-4991/13/2/251 |
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