{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T02:15:19Z","timestamp":1760235319978,"version":"build-2065373602"},"reference-count":46,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2021,8,10]],"date-time":"2021-08-10T00:00:00Z","timestamp":1628553600000},"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>Derivatives of (Z)-5-(azulen-1-ylmethylene)-2-thioxothiazolidin-4-one are reported as heavy metal (HM) ligands in heterogeneous systems based on chemically modified electrodes. Their ability to coordinate HMs ions has recently been shown to be very selective. In this context, an additional computer-assisted study of their structure was performed using density functional theory (DFT) to achieve a complex structural analysis. Specific molecular descriptors and properties related to their reactivity and electrochemical behaviour were calculated. The correlation between certain quantum parameters associated with the general chemical reactivity and the complexing properties of the modified electrodes based on these ligands was carried out to facilitate the design of molecular sensors. Good linear correlations between DFT-calculated HOMO\/LUMO energies and experimental redox potentials were found. A good agreement between the chemical shifts predicted by the DFT method and those determined experimentally from NMR data for these ligands demonstrated the accuracy of the calculations to assess the structural data. Such a computational approach can be used to evaluate other properties, such as electrochemical properties for similar azulene derivatives.<\/jats:p>","DOI":"10.3390\/sym13081462","type":"journal-article","created":{"date-parts":[[2021,8,10]],"date-time":"2021-08-10T08:57:14Z","timestamp":1628585834000},"page":"1462","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Evaluation of (Z)-5-(Azulen-1-ylmethylene)-2-thioxothiazolidin-4-ones Properties Using Quantum Mechanical Calculations"],"prefix":"10.3390","volume":"13","author":[{"given":"Alina-Alexandra","family":"Vasile (Corbei)","sequence":"first","affiliation":[{"name":"Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University \u201cPolitehnica\u201d of Bucharest, 011061 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Eleonora-Mihaela","family":"Ungureanu","sequence":"additional","affiliation":[{"name":"Faculty of Applied Chemistry and Materials Science, University \u201cPolitehnica\u201d of Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"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":"Mihaela","family":"Cristea","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry \u201cC. D. Nenitzescu\u201d of the Romanian Academy, 71141 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7254-7991","authenticated-orcid":false,"given":"Amalia","family":"Stefaniu","sequence":"additional","affiliation":[{"name":"National Institute of Chemical\u2014Pharmaceutical Research and Development\u2014Bucharest, 031299 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,8,10]]},"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. Chem. Chem. Phys."},{"key":"ref_2","unstructured":"Hammerich, O., and Speiser, B. (2016). Theoretical Calculation of Reduction Potentials in Organic Electrochemistry, CRC Press. 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