{"id":"https://openalex.org/W4408504809","doi":"https://doi.org/10.3390/sym17030444","title":"Studies on Rhodanine Derivatives for Estimation of Chemical Reactivity Parameters by DFT","display_name":"Studies on Rhodanine Derivatives for Estimation of Chemical Reactivity Parameters by DFT","publication_year":2025,"publication_date":"2025-03-16","ids":{"openalex":"https://openalex.org/W4408504809","doi":"https://doi.org/10.3390/sym17030444"},"language":"en","primary_location":{"id":"doi:10.3390/sym17030444","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym17030444","pdf_url":"https://www.mdpi.com/2073-8994/17/3/444/pdf?version=1742118926","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/17/3/444/pdf?version=1742118926","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047851009","display_name":"Eleonora\u2010Mihaela Ungureanu","orcid":"https://orcid.org/0000-0001-7208-8724"},"institutions":[{"id":"https://openalex.org/I61641377","display_name":"Universitatea Na\u021bional\u0103 de \u0218tiin\u021b\u0103 \u0219i Tehnologie Politehnica Bucure\u0219ti","ror":"https://ror.org/0558j5q12","country_code":"RO","type":"education","lineage":["https://openalex.org/I61641377"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Eleonora-Mihaela Ungureanu","raw_affiliation_strings":["Doctoral School \u201cApplied Chemistry and Materials Science\u201d, National University of Science and Technology Politehnica Bucharest, 011061 Bucharest, Romania"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Doctoral School \u201cApplied Chemistry and Materials Science\u201d, National University of Science and Technology Politehnica Bucharest, 011061 Bucharest, Romania","institution_ids":["https://openalex.org/I61641377"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077920096","display_name":"Cornelia Musina","orcid":null},"institutions":[{"id":"https://openalex.org/I61641377","display_name":"Universitatea Na\u021bional\u0103 de \u0218tiin\u021b\u0103 \u0219i Tehnologie Politehnica Bucure\u0219ti","ror":"https://ror.org/0558j5q12","country_code":"RO","type":"education","lineage":["https://openalex.org/I61641377"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Cornelia Elena Musina (Borsaru)","raw_affiliation_strings":["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"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"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","institution_ids":["https://openalex.org/I61641377"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036698267","display_name":"Ovidiu-Teodor Matica","orcid":"https://orcid.org/0000-0002-9226-0170"},"institutions":[{"id":"https://openalex.org/I61641377","display_name":"Universitatea Na\u021bional\u0103 de \u0218tiin\u021b\u0103 \u0219i Tehnologie Politehnica Bucure\u0219ti","ror":"https://ror.org/0558j5q12","country_code":"RO","type":"education","lineage":["https://openalex.org/I61641377"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Ovidiu-Teodor Matica","raw_affiliation_strings":["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"],"raw_orcid":"https://orcid.org/0000-0002-9226-0170","affiliations":[{"raw_affiliation_string":"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","institution_ids":["https://openalex.org/I61641377"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035103292","display_name":"Raluca Isopescu","orcid":"https://orcid.org/0000-0002-2255-2696"},"institutions":[{"id":"https://openalex.org/I61641377","display_name":"Universitatea Na\u021bional\u0103 de \u0218tiin\u021b\u0103 \u0219i Tehnologie Politehnica Bucure\u0219ti","ror":"https://ror.org/0558j5q12","country_code":"RO","type":"education","lineage":["https://openalex.org/I61641377"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Raluca Isopescu","raw_affiliation_strings":["Department of Chemical and Biochemical Engineering, National University of Science and Technology Politehnica Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania"],"raw_orcid":"https://orcid.org/0000-0002-2255-2696","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biochemical Engineering, National University of Science and Technology Politehnica Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania","institution_ids":["https://openalex.org/I61641377"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026126584","display_name":"Gabriela Stanciu","orcid":"https://orcid.org/0000-0002-2523-647X"},"institutions":[{"id":"https://openalex.org/I155936010","display_name":"Ovidius University","ror":"https://ror.org/050ccpd76","country_code":"RO","type":"education","lineage":["https://openalex.org/I155936010"]}],"countries":["RO"],"is_corresponding":true,"raw_author_name":"Gabriela Stanciu","raw_affiliation_strings":["Department of Chemistry and Chemical Engineering, \u201cOvidius\u201d University Constanta, 900527 Constanta, Romania"],"raw_orcid":"https://orcid.org/0000-0002-2523-647X","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Engineering, \u201cOvidius\u201d University Constanta, 900527 Constanta, Romania","institution_ids":["https://openalex.org/I155936010"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025716723","display_name":"Amalia \u0218tefaniu","orcid":"https://orcid.org/0000-0002-7254-7991"},"institutions":[{"id":"https://openalex.org/I4210115987","display_name":"National Institute For Chemical Pharmaceutical Research and Development","ror":"https://ror.org/024h27x67","country_code":"RO","type":"facility","lineage":["https://openalex.org/I4210115987"]}],"countries":["RO"],"is_corresponding":true,"raw_author_name":"Amalia Stefaniu","raw_affiliation_strings":["National Institute for Chemical\u2014Pharmaceutical Research and Development, ICCF (National Institute for Chemical\u2014Pharmaceutical Research and Development), 112 Vitan Av., 031299 Bucharest, Romania"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute for Chemical\u2014Pharmaceutical Research and Development, ICCF (National Institute for Chemical\u2014Pharmaceutical Research and Development), 112 Vitan Av., 031299 Bucharest, Romania","institution_ids":["https://openalex.org/I4210115987"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5025716723","https://openalex.org/A5026126584"],"corresponding_institution_ids":["https://openalex.org/I155936010","https://openalex.org/I4210115987"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":2.1895,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.85298852,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"17","issue":"3","first_page":"444","last_page":"444"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.9919000267982483,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12381","display_name":"Electron Spin Resonance Studies","score":0.9894000291824341,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/rhodanine","display_name":"Rhodanine","score":0.9826006889343262},{"id":"https://openalex.org/keywords/reactivity","display_name":"Reactivity (psychology)","score":0.7020730376243591},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40441441535949707},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38832327723503113},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3669155538082123},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.35290515422821045},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3502618670463562},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.33188843727111816},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.18352827429771423},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.17657232284545898},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11495745182037354}],"concepts":[{"id":"https://openalex.org/C2776836360","wikidata":"https://www.wikidata.org/wiki/Q2741084","display_name":"Rhodanine","level":2,"score":0.9826006889343262},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.7020730376243591},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40441441535949707},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38832327723503113},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3669155538082123},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35290515422821045},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3502618670463562},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.33188843727111816},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.18352827429771423},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.17657232284545898},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11495745182037354},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3390/sym17030444","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym17030444","pdf_url":"https://www.mdpi.com/2073-8994/17/3/444/pdf?version=1742118926","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.3390/sym17030444","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym17030444","pdf_url":"https://www.mdpi.com/2073-8994/17/3/444/pdf?version=1742118926","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4408504809.pdf"},"referenced_works_count":80,"referenced_works":["https://openalex.org/W1971432709","https://openalex.org/W1978104152","https://openalex.org/W1980689398","https://openalex.org/W1982008725","https://openalex.org/W1984583136","https://openalex.org/W1993160894","https://openalex.org/W2001669399","https://openalex.org/W2011290777","https://openalex.org/W2018654027","https://openalex.org/W2023271753","https://openalex.org/W2036503595","https://openalex.org/W2045026359","https://openalex.org/W2049062021","https://openalex.org/W2057815662","https://openalex.org/W2059519577","https://openalex.org/W2072922607","https://openalex.org/W2086957099","https://openalex.org/W2106729246","https://openalex.org/W2112850441","https://openalex.org/W2120901082","https://openalex.org/W2125243015","https://openalex.org/W2181760924","https://openalex.org/W2218113238","https://openalex.org/W2290592678","https://openalex.org/W2398996593","https://openalex.org/W2585649818","https://openalex.org/W2592118240","https://openalex.org/W2595471283","https://openalex.org/W2603802008","https://openalex.org/W2606642796","https://openalex.org/W2783594768","https://openalex.org/W2791310308","https://openalex.org/W2793732154","https://openalex.org/W2884536171","https://openalex.org/W2889858993","https://openalex.org/W2900205873","https://openalex.org/W2905158918","https://openalex.org/W2906613589","https://openalex.org/W2936468368","https://openalex.org/W2944112999","https://openalex.org/W2947652429","https://openalex.org/W2949508492","https://openalex.org/W2995835418","https://openalex.org/W3001765933","https://openalex.org/W3007286544","https://openalex.org/W3015872369","https://openalex.org/W3024383859","https://openalex.org/W3024797474","https://openalex.org/W3108342858","https://openalex.org/W3128646645","https://openalex.org/W3134481949","https://openalex.org/W3137418510","https://openalex.org/W3140023836","https://openalex.org/W3158583464","https://openalex.org/W3175102155","https://openalex.org/W3192764830","https://openalex.org/W4220844313","https://openalex.org/W4224984813","https://openalex.org/W4231649355","https://openalex.org/W4300109386","https://openalex.org/W4307467291","https://openalex.org/W4308808838","https://openalex.org/W4317666440","https://openalex.org/W4317771268","https://openalex.org/W4327952711","https://openalex.org/W4366548950","https://openalex.org/W4380793110","https://openalex.org/W4381511251","https://openalex.org/W4386530640","https://openalex.org/W4389373056","https://openalex.org/W4391294253","https://openalex.org/W4391669557","https://openalex.org/W4394575585","https://openalex.org/W4399258902","https://openalex.org/W4399629910","https://openalex.org/W4402734924","https://openalex.org/W4404297358","https://openalex.org/W6686066446","https://openalex.org/W6721933813","https://openalex.org/W6777891358"],"related_works":["https://openalex.org/W2942756522","https://openalex.org/W1524832936","https://openalex.org/W2158395016","https://openalex.org/W3153796233","https://openalex.org/W2143665832","https://openalex.org/W2312850718","https://openalex.org/W4327790473","https://openalex.org/W2953159835","https://openalex.org/W4221072630","https://openalex.org/W158545644"],"abstract_inverted_index":{"Chemically":[0],"modified":[1],"electrodes":[2],"based":[3,68],"on":[4,69],"derivatives":[5],"of":[6,81,117,154,176,214],"2-thioxothiazolidin-4-one":[7],"were":[8,96,105],"mentioned":[9],"as":[10],"possible":[11,155],"solutions":[12],"for":[13,41,139,158,203],"heavy":[14],"metal":[15],"(HM)":[16],"ions":[17,52],"heterogeneous":[18],"recognition.":[19],"Such":[20,143],"ligands":[21,157],"form":[22],"thin":[23],"films":[24],"with":[25,33,111,224],"reversible":[26],"responses":[27],"in":[28,49,107,180,193],"the":[29,42,118,128,132,136,140,152,174,189,205,215,219],"ferrocene":[30],"redox":[31,113,171],"probe":[32],"a":[34,58,78,124,144,212],"well-defined":[35],"symmetrical":[36,39],"peak":[37],"and":[38,44,73,93,135,169,201,221],"values":[40,216],"anodic":[43],"cathodic":[45],"currents.":[46],"Their":[47],"selectivity":[48],"coordinating":[50],"HM":[51],"was":[53,61,120],"proven.":[54],"In":[55],"this":[56],"paper,":[57],"computer-added":[59],"study":[60],"performed":[62],"using":[63,98,188],"density":[64],"functional":[65],"theory":[66],"(DFT)":[67],"two":[70,190],"methods,":[71],"B3LYP":[72],"\u03c9B97XD,":[74],"to":[75,86,150],"arrive":[76],"at":[77],"better":[79],"inside":[80],"their":[82,87],"structure.":[83],"Properties":[84],"related":[85],"reactivity":[88],"concerning":[89],"experimental":[90,112,170],"electrochemical":[91,160,220],"behaviour":[92],"spectral":[94,222],"results":[95,186,206],"calculated":[97,130,226],"specific":[99],"molecular":[100,183],"descriptors.":[101],"DFT-calculated":[102],"HOMO-LUMO":[103],"energies":[104],"found":[106],"good":[108,125,194],"linear":[109],"correlation":[110,164],"potential.":[114],"The":[115,162,185],"accuracy":[116],"calculations":[119],"also":[121,199],"proven":[122],"by":[123,131,218,227],"agreement":[126],"between":[127,165],"energy":[129],"DFT":[133],"method":[134],"UV-Vis":[137],"spectra":[138],"studied":[141],"ligands.":[142],"computational":[145,178],"approach":[146],"can":[147],"be":[148],"used":[149],"evaluate":[151],"properties":[153],"new":[156],"such":[159],"applications.":[161],"strong":[163],"DFT-predicted":[166],"quantum":[167],"parameters":[168,202],"potentials":[172],"underscores":[173],"relevance":[175],"these":[177],"approaches":[179],"designing":[181],"selective":[182],"sensors.":[184],"obtained":[187,217],"functionals":[191],"are":[192,198,207],"agreement,":[195],"although":[196],"there":[197],"situations":[200],"which":[204],"not":[208],"identical.":[209],"There":[210],"is":[211],"symmetry":[213],"methods":[223],"those":[225],"DFT.":[228]},"counts_by_year":[{"year":2025,"cited_by_count":3}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}