{"id":"https://openalex.org/W7200437375","doi":null,"title":"Investigation of structural properties of some triazene compounds containing diazoamine group by theoretical methods","display_name":"Investigation of structural properties of some triazene compounds containing diazoamine group by theoretical methods","publication_year":2025,"publication_date":"2025-01-01","ids":{"openalex":"https://openalex.org/W7200437375"},"language":"tr","primary_location":{"id":"pmh:oai:acikerisim.sinop.edu.tr:11486/7785","doi":null,"is_oa":true,"landing_page_url":"https://tez.yok.gov.tr/UlusalTezMerkezi/TezGoster?key=CtwiQkYvArAb95Ufpfs_vuUHeiTJcsrqRvz-SSpB3eYizILGOXkWCfXf1LrOFOKx","pdf_url":null,"source":{"id":"https://openalex.org/S4377196687","display_name":"DSpace-Sinop (Sinop University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I76257594","host_organization_name":"Sinop University","host_organization_lineage":["https://openalex.org/I76257594"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Master Thesis"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://tez.yok.gov.tr/UlusalTezMerkezi/TezGoster?key=CtwiQkYvArAb95Ufpfs_vuUHeiTJcsrqRvz-SSpB3eYizILGOXkWCfXf1LrOFOKx","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5118703357","display_name":"Hilal Nur Yo\u011furt\u00e7u","orcid":"https://orcid.org/0009-0009-9762-5595","observed_orcids":["https://orcid.org/0009-0009-9762-5595"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Yo\u011furt\u00e7u, Hilal Nur","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5118703357"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9976000189781189,"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":0.9976000189781189,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.0006000000284984708,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nonlinear-optical-properties","display_name":"nonlinear optical properties","score":0.8769999742507935},{"id":"https://openalex.org/keywords/second-hyperpolarizability","display_name":"second hyperpolarizability","score":0.8450000286102295},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.824999988079071},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.9879999756813049},{"id":"https://openalex.org/keywords/global-reactivity-descriptors","display_name":"global reactivity descriptors","score":0.9610000252723694},{"id":"https://openalex.org/keywords/natural-population-analysis","display_name":"natural population analysis","score":0.7940000295639038},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.8109999895095825},{"id":"https://openalex.org/keywords/intermolecular-interactions","display_name":"intermolecular interactions","score":0.8730000257492065},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.4000000059604645}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5097000002861023},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.46619999408721924},{"id":"https://openalex.org/C29456083","wikidata":"https://www.wikidata.org/wiki/Q1221899","display_name":"Gynecology","level":1,"score":0.34049999713897705},{"id":"https://openalex.org/C153911025","wikidata":"https://www.wikidata.org/wiki/Q7202","display_name":"Molecular biology","level":1,"score":0.32839998602867126},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3098999857902527},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2757999897003174},{"id":"https://openalex.org/C155647269","wikidata":"https://www.wikidata.org/wiki/Q243455","display_name":"Medicinal chemistry","level":1,"score":0.2651999890804291},{"id":"https://openalex.org/C2780242487","wikidata":"https://www.wikidata.org/wiki/Q8345458","display_name":"Triazene","level":2,"score":0.26260000467300415},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2134999930858612},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.2078000009059906}],"mesh":[],"locations_count":1,"locations":[{"id":"pmh:oai:acikerisim.sinop.edu.tr:11486/7785","doi":null,"is_oa":true,"landing_page_url":"https://tez.yok.gov.tr/UlusalTezMerkezi/TezGoster?key=CtwiQkYvArAb95Ufpfs_vuUHeiTJcsrqRvz-SSpB3eYizILGOXkWCfXf1LrOFOKx","pdf_url":null,"source":{"id":"https://openalex.org/S4377196687","display_name":"DSpace-Sinop (Sinop University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I76257594","host_organization_name":"Sinop University","host_organization_lineage":["https://openalex.org/I76257594"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Master Thesis"}],"best_oa_location":{"id":"pmh:oai:acikerisim.sinop.edu.tr:11486/7785","doi":null,"is_oa":true,"landing_page_url":"https://tez.yok.gov.tr/UlusalTezMerkezi/TezGoster?key=CtwiQkYvArAb95Ufpfs_vuUHeiTJcsrqRvz-SSpB3eYizILGOXkWCfXf1LrOFOKx","pdf_url":null,"source":{"id":"https://openalex.org/S4377196687","display_name":"DSpace-Sinop (Sinop University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I76257594","host_organization_name":"Sinop University","host_organization_lineage":["https://openalex.org/I76257594"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Master Thesis"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7132322259","https://openalex.org/W4411792412","https://openalex.org/W4289232884","https://openalex.org/W2598367714","https://openalex.org/W611965085","https://openalex.org/W2925141823","https://openalex.org/W7120312303","https://openalex.org/W2971502404","https://openalex.org/W4312063362","https://openalex.org/W3015536263"],"abstract_inverted_index":{"Bu":[0,154,203],"\u00e7al\u0131\u015fmada,":[1],"literat\u00fcrde":[2],"kristal":[3],"yap\u0131lar\u0131":[4],"raporlanm\u0131\u015f":[5],"\u00fc\u00e7":[6],"triazen":[7,206],"t\u00fcrevi":[8],"{1,3-bis(4-metilfenil)triazen":[9],"(I),":[10],"1-(4-florofenil)-3-(4-metilfenil)triazen":[11],"(II)":[12,74],"ve":[13,58,70,73,88,97,115,122,138,147,169,191,209,213,219,225],"1-(4-klorofenil)-3-(4-florofenil)triazen":[14],"(III)}":[15],"deneysel":[16,212],"kristalografi":[17,47],"verileri":[18],"ile":[19],"yo\u011funluk":[20],"fonksiyonel":[21],"teorisine":[22],"(DFT)":[23],"dayal\u0131":[24],"teorik":[25,214],"y\u00f6ntemler":[26],"birle\u015ftirilerek":[27],"kapsaml\u0131":[28],"bir":[29,185,199],"\u015fekilde":[30],"incelenmi\u015ftir.":[31],"B3LYP/6-311++G(d,p)":[32],"d\u00fczeyinde":[33],"elde":[34],"edilen":[35],"optimize":[36],"edilmi\u015f":[37],"geometrik":[38],"parametrelerin,":[39],"d\u00fc\u015f\u00fck":[40],"RMSD":[41],"de\u011ferlerinin":[42],"de":[43,111],"g\u00f6sterdi\u011fi":[44,152],"\u00fczere,":[45],"X-\u0131\u015f\u0131n\u0131":[46],"sonu\u00e7lar\u0131yla":[48],"y\u00fcksek":[49],"uyum":[50],"i\u00e7inde":[51],"oldu\u011fu":[52],"bulunmu\u015ftur.":[53],"Dipol":[54],"moment,":[55],"polarize":[56],"edilebilirlik":[57,62],"birinci":[59],"dereceden":[60,78],"hiperpolarize":[61],"gibi":[63,141,228],"do\u011frusal":[64],"olmayan":[65],"optik":[66],"(NLO)":[67],"\u00f6zellikler":[68,143],"hesaplanm\u0131\u015f":[69,146],"\u00f6zellikle":[71,177],"(I)":[72],"bile\u015fiklerinin":[75],"g\u00fc\u00e7l\u00fc":[76],"ikinci":[77],"NLO":[79],"yan\u0131tlar":[80],"sergiledi\u011fi":[81],"ortaya":[82,189,217],"konmu\u015ftur.":[83],"Frontier":[84],"molek\u00fcler":[85,89],"orbital":[86],"(HOMO\u2013LUMO)":[87],"elektrostatik":[90],"potansiyel":[91],"(MEP)":[92],"analizleri,":[93],"molek\u00fcllerin":[94],"elektronik":[95,210],"da\u011f\u0131l\u0131m\u0131":[96],"reaktif":[98],"b\u00f6lgeleri":[99],"hakk\u0131nda":[100],"\u00f6nemli":[101],"bilgiler":[102,234],"sa\u011flam\u0131\u015ft\u0131r.":[103],"Global":[104],"reaktivite":[105],"tan\u0131mlay\u0131c\u0131lar\u0131":[106],"hem":[107,110],"gaz":[108],"faz\u0131nda":[109],"\u00e7\u00f6z\u00fcc\u00fc":[112],"ortamlar\u0131nda":[113],"de\u011ferlendirilmi\u015f":[114],"polar":[116],"\u00e7\u00f6z\u00fcc\u00fclerde":[117],"reaktivitenin":[118],"artt\u0131\u011f\u0131":[119],"g\u00f6zlenmi\u015ftir.":[120],"Mulliken":[121],"do\u011fal":[123],"pop\u00fclasyon":[124],"analizi":[125],"(NPA)":[126],"y\u00fck":[127],"da\u011f\u0131l\u0131mlar\u0131":[128],"kar\u015f\u0131la\u015ft\u0131r\u0131lm\u0131\u015f,":[129],"NPA'n\u0131n":[130],"daha":[131],"tutarl\u0131":[132],"sonu\u00e7lar":[133],"verdi\u011fi":[134],"belirlenmi\u015ftir.":[135],"Entalpi,":[136],"entropi":[137],"\u0131s\u0131":[139],"kapasitesi":[140],"termodinamik":[142],"farkl\u0131":[144],"s\u0131cakl\u0131klarda":[145],"s\u0131cakl\u0131k":[148],"artt\u0131k\u00e7a":[149],"d\u00fczenli":[150],"art\u0131\u015f":[151],"g\u00f6r\u00fclm\u00fc\u015ft\u00fcr.":[153],"durum,":[155],"bile\u015fiklerin":[156,221],"termal":[157],"kararl\u0131l\u0131\u011f\u0131n\u0131":[158],"yans\u0131tmaktad\u0131r.":[159],"Hirshfeld":[160],"y\u00fczey":[161],"analizi,":[162],"molek\u00fcller":[163],"aras\u0131":[164],"etkile\u015fimlerin":[165],"b\u00fcy\u00fck":[166],"\u00f6l\u00e7\u00fcde":[167],"H\u00b7\u00b7\u00b7H":[168],"C\u2013H\u00b7\u00b7\u00b7\u03c0":[170],"temaslar\u0131yla":[171],"belirlendi\u011fini":[172],"g\u00f6stermi\u015ftir.":[173,202],"Molek\u00fcler":[174],"yerle\u015ftirme":[175],"\u00e7al\u0131\u015fmalar\u0131,":[176],"bile\u015fik":[178],"(I)'in":[179],"HER2":[180],"resept\u00f6r\u00fcne":[181],"kar\u015f\u0131":[182],"umut":[183],"verici":[184],"ba\u011flanma":[186],"afinitesi":[187],"sergiledi\u011fini":[188],"koymu\u015f":[190],"bu":[192,220],"yap\u0131n\u0131n":[193],"antikanser":[194],"ila\u00e7":[195],"tasar\u0131m\u0131":[196],"i\u00e7in":[197,232],"aday":[198],"iskelet":[200],"olabilece\u011fini":[201],"b\u00fct\u00fcnle\u015fik":[204],"\u00e7al\u0131\u015fma,":[205],"t\u00fcrevlerinin":[207],"yap\u0131sal":[208],"karakterizasyonunda":[211],"yakla\u015f\u0131mlar\u0131n":[215],"uyumunu":[216],"koymakta":[218],"optoelektronik,":[222],"malzeme":[223],"bilimi":[224],"farmas\u00f6tik":[226],"kimya":[227],"alanlardaki":[229],"olas\u0131":[230],"uygulamalar\u0131":[231],"de\u011ferli":[233],"sunmaktad\u0131r.":[235]},"counts_by_year":[],"updated_date":"2026-09-21T07:43:02.447757","created_date":"2026-08-07T00:00:00"}
