{"id":"https://openalex.org/W1997696540","doi":"https://doi.org/10.1016/j.saa.2010.05.006","title":"Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations","display_name":"Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations","publication_year":2010,"publication_date":"2010-05-22","ids":{"openalex":"https://openalex.org/W1997696540","doi":"https://doi.org/10.1016/j.saa.2010.05.006","mag":"1997696540","pmid":"https://pubmed.ncbi.nlm.nih.gov/20542728"},"language":"en","primary_location":{"id":"doi:10.1016/j.saa.2010.05.006","doi":"https://doi.org/10.1016/j.saa.2010.05.006","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2010.05.006","pdf_url":null,"source":{"id":"https://openalex.org/S96873385","display_name":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","issn_l":"1386-1425","issn":["1386-1425","1873-3557"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://hdl.handle.net/11508/60929","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078197213","display_name":"Tuncay Karakurt","orcid":"https://orcid.org/0000-0001-6944-9883","observed_orcids":["https://orcid.org/0000-0001-6944-9883"]},"institutions":[{"id":"https://openalex.org/I227306068","display_name":"Ondokuz May\u0131s University","ror":"https://ror.org/028k5qw24","country_code":"TR","type":"education","lineage":["https://openalex.org/I227306068"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Tuncay Karakurt","raw_affiliation_strings":["Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey. tuncaykarakurt@gmail.com","Department of Physics , Faculty of Arts and Sciences, Ondokuz Mayis University , 55139 Kurupelit, Samsun, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey. tuncaykarakurt@gmail.com","institution_ids":["https://openalex.org/I227306068"]},{"raw_affiliation_string":"Department of Physics , Faculty of Arts and Sciences, Ondokuz Mayis University , 55139 Kurupelit, Samsun, Turkey","institution_ids":["https://openalex.org/I227306068"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010826622","display_name":"Muharrem Din\u00e7er","orcid":"https://orcid.org/0000-0003-3960-9991","observed_orcids":["https://orcid.org/0000-0003-3960-9991"]},"institutions":[{"id":"https://openalex.org/I227306068","display_name":"Ondokuz May\u0131s University","ror":"https://ror.org/028k5qw24","country_code":"TR","type":"education","lineage":["https://openalex.org/I227306068"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Muharrem Din\u00e7er","raw_affiliation_strings":["Department of Physics, Faculty of Arts and Sciences, Ondokuz May\u0131s University, 55139, Kurupelit, Samsun, Turkey","Department of Physics , Faculty of Arts and Sciences, Ondokuz Mayis University , 55139 Kurupelit, Samsun, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Faculty of Arts and Sciences, Ondokuz May\u0131s University, 55139, Kurupelit, Samsun, Turkey","institution_ids":["https://openalex.org/I227306068"]},{"raw_affiliation_string":"Department of Physics , Faculty of Arts and Sciences, Ondokuz Mayis University , 55139 Kurupelit, Samsun, Turkey","institution_ids":["https://openalex.org/I227306068"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047839027","display_name":"A. \u00c7etin","orcid":"https://orcid.org/0000-0003-4662-7370","observed_orcids":["https://orcid.org/0000-0003-4662-7370","https://orcid.org/0009-0003-6991-656X"]},"institutions":[{"id":"https://openalex.org/I147699246","display_name":"Bing\u00f6l University","ror":"https://ror.org/03hx84x94","country_code":"TR","type":"education","lineage":["https://openalex.org/I147699246"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Ahmet \u00c7etin","raw_affiliation_strings":["Department of Chemistry, Faculty of Arts and Sciences Bing\u00f6l University, 12000, Bing\u00f6l, Turkey","Department of Chemistry, Faculty of Arts and Sciences, Bingol University, 12000, Bingol, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Arts and Sciences Bing\u00f6l University, 12000, Bing\u00f6l, Turkey","institution_ids":["https://openalex.org/I147699246"]},{"raw_affiliation_string":"Department of Chemistry, Faculty of Arts and Sciences, Bingol University, 12000, Bingol, Turkey","institution_ids":["https://openalex.org/I147699246"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069436458","display_name":"Memet \u015eekerci","orcid":"https://orcid.org/0000-0002-7730-645X","observed_orcids":["https://orcid.org/0000-0002-7730-645X"]},"institutions":[{"id":"https://openalex.org/I143396566","display_name":"F\u0131rat University","ror":"https://ror.org/05teb7b63","country_code":"TR","type":"education","lineage":["https://openalex.org/I143396566"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Memet \u015eekerci","raw_affiliation_strings":["Department of Chemistry, Faculty of Arts and Sciences F\u0131rat University, 23119, Elaz\u0131\u011f, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Arts and Sciences F\u0131rat University, 23119, Elaz\u0131\u011f, Turkey","institution_ids":["https://openalex.org/I143396566"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5078197213"],"corresponding_institution_ids":["https://openalex.org/I227306068"],"apc_list":{"value":3750,"currency":"USD","value_usd":3750},"apc_paid":null,"fwci":2.4947,"has_fulltext":false,"cited_by_count":91,"citation_normalized_percentile":{"value":0.89435612,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"77","issue":"1","first_page":"189","last_page":"198"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.6801999807357788,"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"}},"topics":[{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.6801999807357788,"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/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.2460000067949295,"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/T10464","display_name":"Crystal structures of chemical compounds","score":0.026000000536441803,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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":0.7200000286102295},{"id":"https://openalex.org/keywords/molecular-structure","display_name":"molecular structure","score":0.7760000228881836},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.8859999775886536},{"id":"https://openalex.org/keywords/1h-chemical-shifts","display_name":"1H NMR chemical shifts","score":0.8489999771118164},{"id":"https://openalex.org/keywords/13c-nmr-chemical-shifts","display_name":"13C NMR chemical shifts","score":0.996999979019165},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.8379999995231628},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.984000027179718},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.996999979019165},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.8820000290870667},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"crystal structure","score":0.7039999961853027}],"concepts":[{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.7333612442016602},{"id":"https://openalex.org/C61276311","wikidata":"https://www.wikidata.org/wiki/Q624543","display_name":"Monoclinic crystal system","level":3,"score":0.711582601070404},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6905488967895508},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.672939658164978},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.6087637543678284},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6080030202865601},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6008950471878052},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.5555558204650879},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5448146462440491},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.5405733585357666},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4627535343170166},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.41866233944892883},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.3291916251182556},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2891868054866791},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07632902264595032},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013871","descriptor_name":"Thiones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017550","descriptor_name":"Spectroscopy, Fourier Transform Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1016/j.saa.2010.05.006","doi":"https://doi.org/10.1016/j.saa.2010.05.006","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.saa.2010.05.006","pdf_url":null,"source":{"id":"https://openalex.org/S96873385","display_name":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","issn_l":"1386-1425","issn":["1386-1425","1873-3557"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","raw_type":"journal-article"},{"id":"pmid:20542728","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20542728","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy","raw_type":"Journal Article"},{"id":"pmh:oai:openaccess.firat.edu.tr:11508/60929","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/11508/60929","pdf_url":null,"source":{"id":"https://openalex.org/S4377196733","display_name":"DSpace - FIRAT (F\u0131rat University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I143396566","host_organization_name":"F\u0131rat University","host_organization_lineage":["https://openalex.org/I143396566"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:openaccess.firat.edu.tr:11508/60929","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/11508/60929","pdf_url":null,"source":{"id":"https://openalex.org/S4377196733","display_name":"DSpace - FIRAT (F\u0131rat University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I143396566","host_organization_name":"F\u0131rat University","host_organization_lineage":["https://openalex.org/I143396566"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W317916509","https://openalex.org/W814975317","https://openalex.org/W1005476206","https://openalex.org/W1548551133","https://openalex.org/W1853181413","https://openalex.org/W1973030376","https://openalex.org/W1986387449","https://openalex.org/W1988982985","https://openalex.org/W1996647382","https://openalex.org/W2007675949","https://openalex.org/W2017457597","https://openalex.org/W2027174785","https://openalex.org/W2028583075","https://openalex.org/W2029895425","https://openalex.org/W2035204141","https://openalex.org/W2044855149","https://openalex.org/W2052442881","https://openalex.org/W2054164390","https://openalex.org/W2058363175","https://openalex.org/W2059020082","https://openalex.org/W2062276431","https://openalex.org/W2073027046","https://openalex.org/W2075908472","https://openalex.org/W2078563016","https://openalex.org/W2082278418","https://openalex.org/W2084619794","https://openalex.org/W2102695533","https://openalex.org/W2126981664","https://openalex.org/W2129579634","https://openalex.org/W2156115804","https://openalex.org/W2169352435","https://openalex.org/W2315857481","https://openalex.org/W2951520322","https://openalex.org/W2952554998","https://openalex.org/W2952560289","https://openalex.org/W4235908140"],"related_works":["https://openalex.org/W2017024667","https://openalex.org/W2082278418","https://openalex.org/W2039806339","https://openalex.org/W2054495157","https://openalex.org/W2082151262","https://openalex.org/W2050839490","https://openalex.org/W4283576170","https://openalex.org/W2069651739","https://openalex.org/W2998340125","https://openalex.org/W2045591473"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":9},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":12},{"year":2013,"cited_by_count":9},{"year":2012,"cited_by_count":6}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}