{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,17]],"date-time":"2026-01-17T02:29:34Z","timestamp":1768616974572,"version":"3.49.0"},"reference-count":80,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2025,3,16]],"date-time":"2025-03-16T00:00:00Z","timestamp":1742083200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>Chemically modified electrodes based on derivatives of 2-thioxothiazolidin-4-one were mentioned as possible solutions for heavy metal (HM) ions heterogeneous recognition. Such ligands form thin films with reversible responses in the ferrocene redox probe with a well-defined symmetrical peak and symmetrical values for the anodic and cathodic currents. Their selectivity in coordinating HM ions was proven. In this paper, a computer-added study was performed using density functional theory (DFT) based on two methods, B3LYP and \u03c9B97XD, to arrive at a better inside of their structure. Properties related to their reactivity concerning experimental electrochemical behaviour and spectral results were calculated using specific molecular descriptors. DFT-calculated HOMO-LUMO energies were found in good linear correlation with experimental redox potential. The accuracy of the calculations was also proven by a good agreement between the energy calculated by the DFT method and the UV-Vis spectra for the studied ligands. Such a computational approach can be used to evaluate the properties of possible new ligands for such electrochemical applications. The strong correlation between DFT-predicted quantum parameters and experimental redox potentials underscores the relevance of these computational approaches in designing selective molecular sensors. The results obtained using the two functionals are in good agreement, although there are also situations and parameters for which the results are not identical. There is a symmetry of the values obtained by the electrochemical and spectral methods with those calculated by DFT.<\/jats:p>","DOI":"10.3390\/sym17030444","type":"journal-article","created":{"date-parts":[[2025,3,17]],"date-time":"2025-03-17T08:57:02Z","timestamp":1742201822000},"page":"444","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Studies on Rhodanine Derivatives for Estimation of Chemical Reactivity Parameters by DFT"],"prefix":"10.3390","volume":"17","author":[{"given":"Eleonora-Mihaela","family":"Ungureanu","sequence":"first","affiliation":[{"name":"Doctoral School \u201cApplied Chemistry and Materials Science\u201d, National University of Science and Technology Politehnica Bucharest, 011061 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cornelia Elena","family":"Musina (Borsaru)","sequence":"additional","affiliation":[{"name":"Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, National University of Science and Technology Politehnica Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9226-0170","authenticated-orcid":false,"given":"Ovidiu-Teodor","family":"Matica","sequence":"additional","affiliation":[{"name":"Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, National University of Science and Technology Politehnica Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2255-2696","authenticated-orcid":false,"given":"Raluca","family":"Isopescu","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biochemical Engineering, National University of Science and Technology Politehnica Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2523-647X","authenticated-orcid":false,"given":"Gabriela","family":"Stanciu","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Engineering, \u201cOvidius\u201d University Constanta, 900527 Constanta, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Amalia","family":"Stefaniu","sequence":"additional","affiliation":[{"name":"National Institute for Chemical\u2014Pharmaceutical Research and Development, ICCF (National Institute for Chemical\u2014Pharmaceutical Research and Development), 112 Vitan Av., 031299 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,3,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"15068","DOI":"10.1039\/C4CP01572J","article-title":"Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials","volume":"16","author":"Marenich","year":"2014","journal-title":"Phys. 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