{"id":"https://openalex.org/W4283576170","doi":"https://doi.org/10.17678/beuscitech.1062331","title":"Synthesis and Theoretical Characterization of 4-(p-tollyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione Using Experimental and Quantum Chemical Calculations.","display_name":"Synthesis and Theoretical Characterization of 4-(p-tollyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione Using Experimental and Quantum Chemical Calculations.","publication_year":2022,"publication_date":"2022-06-27","ids":{"openalex":"https://openalex.org/W4283576170","doi":"https://doi.org/10.17678/beuscitech.1062331"},"language":"en","primary_location":{"id":"doi:10.17678/beuscitech.1062331","doi":"https://doi.org/10.17678/beuscitech.1062331","is_oa":true,"landing_page_url":"https://doi.org/10.17678/beuscitech.1062331","pdf_url":"https://dergipark.org.tr/en/download/article-file/2210005","source":{"id":"https://openalex.org/S4210211532","display_name":"Bitlis Eren University Journal of Science and Technology","issn_l":"2146-7706","issn":["2146-7706"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bitlis Eren University Journal of Science and Technology","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://dergipark.org.tr/en/download/article-file/2210005","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5028635190","display_name":"Kamuran Sara\u00e7","orcid":"https://orcid.org/0000-0001-6684-8969","observed_orcids":["https://orcid.org/0000-0001-6684-8969","https://orcid.org/0009-0000-0373-2205","https://orcid.org/0000-0002-5985-5383"]},"institutions":[{"id":"https://openalex.org/I41055640","display_name":"Bitlis Eren University","ror":"https://ror.org/00mm4ys28","country_code":"TR","type":"education","lineage":["https://openalex.org/I41055640"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Kamuran SARA\u00c7","raw_affiliation_strings":["BITLIS EREN UNIVERSITY"],"raw_orcid":"https://orcid.org/0000-0001-6684-8969","affiliations":[{"raw_affiliation_string":"BITLIS EREN UNIVERSITY","institution_ids":["https://openalex.org/I41055640"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5028635190"],"corresponding_institution_ids":["https://openalex.org/I41055640"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"12","issue":"1","first_page":"7","last_page":"13"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.8960000276565552,"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/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.8960000276565552,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.05220000073313713,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.038100000470876694,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/triazole-thione","display_name":"triazole thione","score":0.5860000252723694},{"id":"https://openalex.org/keywords/nucleophilic-substitution","display_name":"nucleophilic substitution","score":0.8009999990463257},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.8529999852180481},{"id":"https://openalex.org/keywords/homo-lumo-energy-levels","display_name":"HOMO-LUMO energy levels","score":0.9620000123977661},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.9169999957084656},{"id":"https://openalex.org/keywords/nmr-chemical-shifts","display_name":"NMR chemical shifts","score":0.9599999785423279},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"molecular geometry","score":0.6510000228881836},{"id":"https://openalex.org/keywords/thiophene-derivatives","display_name":"thiophene derivatives","score":0.6140000224113464}],"concepts":[{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.747913658618927},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6540795564651489},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.6276788711547852},{"id":"https://openalex.org/C2779953032","wikidata":"https://www.wikidata.org/wiki/Q305364","display_name":"Thiophene","level":2,"score":0.5985890626907349},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5584170818328857},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5550656914710999},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5352151393890381},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.49560630321502686},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.48251792788505554},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.46980008482933044},{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.46044692397117615},{"id":"https://openalex.org/C2780020378","wikidata":"https://www.wikidata.org/wiki/Q161300","display_name":"1,2,4-Triazole","level":2,"score":0.4523417353630066},{"id":"https://openalex.org/C163111631","wikidata":"https://www.wikidata.org/wiki/Q1952454","display_name":"Carbon-13 NMR","level":2,"score":0.45110005140304565},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.44711583852767944},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.41997504234313965},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.41047078371047974},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3601839542388916},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.255567342042923},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1432177722454071},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.10485050082206726},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0984799861907959},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.17678/beuscitech.1062331","doi":"https://doi.org/10.17678/beuscitech.1062331","is_oa":true,"landing_page_url":"https://doi.org/10.17678/beuscitech.1062331","pdf_url":"https://dergipark.org.tr/en/download/article-file/2210005","source":{"id":"https://openalex.org/S4210211532","display_name":"Bitlis Eren University Journal of Science and Technology","issn_l":"2146-7706","issn":["2146-7706"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bitlis Eren University Journal of Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:dergipark.org.tr:article/1062331","doi":null,"is_oa":true,"landing_page_url":"https://dergipark.org.tr/tr/pub/beuscitech/issue/70594/1062331","pdf_url":null,"source":{"id":"https://openalex.org/S4210211532","display_name":"Bitlis Eren University Journal of Science and Technology","issn_l":"2146-7706","issn":["2146-7706"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bitlis Eren University Journal of Science and Technology","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.17678/beuscitech.1062331","doi":"https://doi.org/10.17678/beuscitech.1062331","is_oa":true,"landing_page_url":"https://doi.org/10.17678/beuscitech.1062331","pdf_url":"https://dergipark.org.tr/en/download/article-file/2210005","source":{"id":"https://openalex.org/S4210211532","display_name":"Bitlis Eren University Journal of Science and Technology","issn_l":"2146-7706","issn":["2146-7706"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bitlis Eren University Journal of Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4283576170.pdf","grobid_xml":"https://content.openalex.org/works/W4283576170.grobid-xml"},"referenced_works_count":16,"referenced_works":["https://openalex.org/W44461500","https://openalex.org/W1972295548","https://openalex.org/W1992527628","https://openalex.org/W1995570857","https://openalex.org/W2023271753","https://openalex.org/W2067238631","https://openalex.org/W2070049653","https://openalex.org/W2074412286","https://openalex.org/W2086957099","https://openalex.org/W2132701264","https://openalex.org/W2143981217","https://openalex.org/W2188817000","https://openalex.org/W2521716553","https://openalex.org/W2548832193","https://openalex.org/W2555024273","https://openalex.org/W2915941066"],"related_works":["https://openalex.org/W2017024667","https://openalex.org/W2054495157","https://openalex.org/W1997696540","https://openalex.org/W2102695533","https://openalex.org/W2039806339","https://openalex.org/W2045591473","https://openalex.org/W2307047908","https://openalex.org/W7218142934","https://openalex.org/W1990721973","https://openalex.org/W2082278418"],"abstract_inverted_index":{"The":[0,31,49],"aim":[1],"of":[2,61,109,134,142],"the":[3,18,27,62,66,72,78,87,98,105,123,138],"study":[4],"was":[5,23,84,115,128],"to":[6,122],"synthesize":[7],"4-":[8,110],"(p-tollyl)":[9,111],"-5-":[10,112],"(thiophene-2-yl)":[11,113],"-2,4-dihydro-3H-1,2,4-triazole-3-thione":[12,114],"and":[13,17,40,46,54,56,90],"detect":[14],"its":[15],"experimental":[16,99],"quantum":[19,43],"chemical":[20,44,59],"properties.":[21],"4-(p-tollil)-5-(tiyofen-2-il)-2,4-dihidro-3H-1,2,4-triazol-3-tiyon":[22],"synthesized":[24,32],"using":[25,42,71],"by":[26,117],"nucleophilic":[28],"s\u00fcbstit\u00fcsyon":[29],"reaction.":[30],"title":[33,63],"compound":[34,64],"has":[35],"been":[36],"characterized":[37],"both":[38],"experimentally":[39],"theoretically":[41],"calculations":[45,119],"spectral":[47],"techniques.":[48],"molecular":[50,106],"geometry,":[51],"vibrational":[52],"frequencies,":[53],"1H":[55],"13C":[57],"NMR":[58],"shifts":[60],"in":[65],"ground":[67],"state":[68],"were":[69,95,146],"calculated":[70,88],"density":[73],"functional":[74],"method":[75],"(B3LYP)":[76],"with":[77,97,120],"6\u2013311G(d,":[79],"p)":[80],"basis":[81],"set.":[82],"It":[83],"seen":[85],"that":[86],"infrared":[89],"nuclear":[91],"magnetic":[92],"resonance":[93],"values":[94],"compatible":[96],"values.":[100],"To":[101],"determine":[102],"conformational":[103,144],"flexibility,":[104],"energy":[107],"profile":[108],"obtained":[116],"DFT":[118],"respect":[121],"selected":[124],"torsion":[125],"angle,":[126],"which":[127],"varied":[129],"from":[130],"180\u00b0to":[131],"+180\u00b0in":[132],"steps":[133],"20\u00b0.":[135],"In":[136],"addition,":[137],"HOMO-":[139],"LUMO":[140],"energies":[141],"this":[143],"structure":[145],"calculated.":[147]},"counts_by_year":[],"updated_date":"2026-11-13T13:42:25.865203","created_date":"2022-06-28T00:00:00"}
