{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T19:48:24Z","timestamp":1790279304402,"version":"4.1.0"},"reference-count":87,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,1,6]],"date-time":"2023-01-06T00:00:00Z","timestamp":1672963200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004686","name":"King Faisal University","doi-asserted-by":"publisher","award":["2262"],"award-info":[{"award-number":["2262"]}],"id":[{"id":"10.13039\/501100004686","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004686","name":"King Faisal University","doi-asserted-by":"publisher","award":["2981"],"award-info":[{"award-number":["2981"]}],"id":[{"id":"10.13039\/501100004686","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Higher Education Commission","award":["2262"],"award-info":[{"award-number":["2262"]}]},{"name":"Higher Education Commission","award":["2981"],"award-info":[{"award-number":["2981"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>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 (C2N) 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 C2N 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\u2019s 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 \u221212.93 to \u221217.81 kcal\/mol, which indicates the nerve agents are physiosorbed onto C2N surface through non-covalent interactions. The non-covalent interactions between V-series and C2N 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 C2N on complexation through HOMO-LUMO energies. These findings suggest that C2N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.<\/jats:p>","DOI":"10.3390\/nano13020251","type":"journal-article","created":{"date-parts":[[2023,1,9]],"date-time":"2023-01-09T03:25:58Z","timestamp":1673234758000},"page":"251","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":49,"title":["Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4755-613X","authenticated-orcid":false,"given":"Yasair S. S.","family":"Al-Faiyz","sequence":"first","affiliation":[{"name":"Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sehrish","family":"Sarfaraz","sequence":"additional","affiliation":[{"name":"Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Yar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sajida","family":"Munsif","sequence":"additional","affiliation":[{"name":"Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4226-6918","authenticated-orcid":false,"given":"Adnan Ali","family":"Khan","sequence":"additional","affiliation":[{"name":"Centre for Computational Materials Science, University of Malakand, Chakdara 18800, Pakistan"},{"name":"Department of Chemistry, University of Malakand, Chakdara 18800, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Amin","sequence":"additional","affiliation":[{"name":"Department of Physics, Abbottabad University of Science & Technology, Abbottabad 22010, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0716-7562","authenticated-orcid":false,"given":"Nadeem S.","family":"Sheikh","sequence":"additional","affiliation":[{"name":"Chemical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khurshid","family":"Ayub","sequence":"additional","affiliation":[{"name":"Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,1,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"5425","DOI":"10.1039\/D0AN00878H","article-title":"A fluorescent probe bearing two reactive groups discriminates between fluoride-containing G series and sulfur-containing V series nerve agents","volume":"145","author":"Wu","year":"2020","journal-title":"Analyst"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"5345","DOI":"10.1021\/cr100193y","article-title":"Destruction and detection of chemical warfare agents","volume":"111","author":"Kim","year":"2011","journal-title":"Chem. 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