{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:58:39Z","timestamp":1787029119400,"version":"build-2736575974"},"reference-count":35,"publisher":"MDPI AG","issue":"20","license":[{"start":{"date-parts":[[2024,10,11]],"date-time":"2024-10-11T00:00:00Z","timestamp":1728604800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The surface of fumed silica nanoparticles was modified by pyridine carbaldehyde and barbituric acid to provide fumed-Si-Pr-Ald-Barb. The structure was identified and investigated through diverse techniques, such as FT-IR, EDX, Mapping, BET, XRD, SEM, and TGA. This nanocomposite was used to detect different cations and anions in a mixture of H2O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg2+ and Cr2O72\u2212 ions. The detection limits were calculated at about 5.4 \u00d7 10\u22123 M for Hg2+ and 3.3 \u00d7 10\u22123 M for Cr2O72\u2212 ions. A computational method (DFT) was applied to determine the active sites on the Pr-Ald-Barb for electrophilic and nucleophilic attacks. The HOMO-LUMO molecular orbital was calculated by B3LYP\/6-311G(d,p)\/LANL2DZ theoretical methods. The energy gap for the Pr-Ald-Barb and Pr-Ald-Barb+ion complexes was predicted by the EHOMO and ELUMO values. The DFT calculation confirms the suggested experimental mechanism for interacting the Pr-Ald-Barb with ions.<\/jats:p>","DOI":"10.3390\/molecules29204825","type":"journal-article","created":{"date-parts":[[2024,10,14]],"date-time":"2024-10-14T07:47:05Z","timestamp":1728892025000},"page":"4825","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":55,"title":["Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg2+ Detection and Cr2O72\u2212 Ions: A Combined Experimental and Computational Perspective"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5177-7889","authenticated-orcid":false,"given":"Ghodsi","family":"Mohammadi Ziarani","sequence":"first","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, P.O. Box 19938-93973 Tehran, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mahtab","family":"Rezakhani","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, P.O. Box 19938-93973 Tehran, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7868-9085","authenticated-orcid":false,"given":"Mehran","family":"Feizi-Dehnayebi","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, P.O. Box 19938-93973 Tehran, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4649-7935","authenticated-orcid":false,"given":"Stoyanka","family":"Nikolova","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv Paisii Hilendarski, 4000 Plovdiv, Bulgaria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,10,11]]},"reference":[{"key":"ref_1","unstructured":"Iler, R.K. (1979). The Chemistry of Silica: Solubility, Polymerization, Colloid and Surface Properties and Biochemistry of Silica, Wiley-Interscience."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1080\/21870764.2018.1539210","article-title":"Rice husk\/rice husk ash as an alternative source of silica in ceramics: A review","volume":"6","author":"Hossain","year":"2018","journal-title":"J. Asian Ceram. 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