{"id":"https://openalex.org/W7224940425","doi":"https://doi.org/10.1002/slct.75039","title":"Electronic, Structural and Optical Studies of (1,3\u2010Diphenyl\u20101 H \u2010azole\u20104\u2010yl)methylene Derivatives: A DFT and Experimental Approach","display_name":"Electronic, Structural and Optical Studies of (1,3\u2010Diphenyl\u20101 H \u2010azole\u20104\u2010yl)methylene Derivatives: A DFT and Experimental Approach","publication_year":2026,"publication_date":"2026-10-30","ids":{"openalex":"https://openalex.org/W7224940425","doi":"https://doi.org/10.1002/slct.75039"},"language":"en","primary_location":{"id":"doi:10.1002/slct.75039","doi":"https://doi.org/10.1002/slct.75039","is_oa":true,"landing_page_url":"https://doi.org/10.1002/slct.75039","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.75039","source":{"id":"https://openalex.org/S4210221416","display_name":"ChemistrySelect","issn_l":"2365-6549","issn":["2365-6549"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemistrySelect","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.75039","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5039892826","display_name":"Anjana Bansal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405281987","display_name":"RIMT University","ror":"https://ror.org/055wra679","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405281987"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Anjana Bansal","raw_affiliation_strings":["Department of Chemistry RIMT University  Mandi Gobindgarh Punjab India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry RIMT University  Mandi Gobindgarh Punjab India","institution_ids":["https://openalex.org/I4405281987"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103264089","display_name":"Varinder Singh","orcid":"https://orcid.org/0000-0003-1794-174X","observed_orcids":["https://orcid.org/0000-0003-1794-174X"]},"institutions":[{"id":"https://openalex.org/I4405281987","display_name":"RIMT University","ror":"https://ror.org/055wra679","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405281987"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Varinder Singh","raw_affiliation_strings":["Department of Chemistry RIMT University  Mandi Gobindgarh Punjab India"],"raw_orcid":"https://orcid.org/0000-0003-1794-174X","affiliations":[{"raw_affiliation_string":"Department of Chemistry RIMT University  Mandi Gobindgarh Punjab India","institution_ids":["https://openalex.org/I4405281987"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041569138","display_name":"Savidh Khan","orcid":"https://orcid.org/0000-0001-6149-6992","observed_orcids":["https://orcid.org/0000-0001-6149-6992"]},"institutions":[{"id":"https://openalex.org/I162030827","display_name":"Thapar Institute of Engineering & Technology","ror":"https://ror.org/00wdq3744","country_code":"IN","type":"education","lineage":["https://openalex.org/I162030827"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Savidh Khan","raw_affiliation_strings":["Department of Physics and Material Science Thapar Institute of Engineering and Technology  Patiala Punjab India"],"raw_orcid":"https://orcid.org/0000-0001-6149-6992","affiliations":[{"raw_affiliation_string":"Department of Physics and Material Science Thapar Institute of Engineering and Technology  Patiala Punjab India","institution_ids":["https://openalex.org/I162030827"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015039575","display_name":"Harvinder Singh Sohal","orcid":"https://orcid.org/0000-0001-7190-8508","observed_orcids":["https://orcid.org/0000-0001-7190-8508"]},"institutions":[{"id":"https://openalex.org/I101407740","display_name":"Chandigarh University","ror":"https://ror.org/05t4pvx35","country_code":"IN","type":"education","lineage":["https://openalex.org/I101407740"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Harvinder Singh Sohal","raw_affiliation_strings":["Materials and Natural Product Laboratory, Department of Chemistry Chandigarh University  Chandigarh Punjab India"],"raw_orcid":"https://orcid.org/0000-0001-7190-8508","affiliations":[{"raw_affiliation_string":"Materials and Natural Product Laboratory, Department of Chemistry Chandigarh University  Chandigarh Punjab India","institution_ids":["https://openalex.org/I101407740"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5041569138","https://openalex.org/A5103264089"],"corresponding_institution_ids":["https://openalex.org/I162030827","https://openalex.org/I4405281987"],"apc_list":{"value":3880,"currency":"USD","value_usd":3880},"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.65841355,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"11","issue":"41","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":0.9740999937057495,"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":0.9740999937057495,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.009499999694526196,"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":0.006599999964237213,"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/pyrazoles","display_name":"pyrazole derivatives","score":0.9049999713897705},{"id":"https://openalex.org/keywords/hydantoin","display_name":"hydantoin","score":0.8610000014305115},{"id":"https://openalex.org/keywords/barbiturates","display_name":"barbiturates","score":0.9549999833106995},{"id":"https://openalex.org/keywords/optoelectronic-materials","display_name":"optoelectronic materials","score":0.6909999847412109},{"id":"https://openalex.org/keywords/uv-vis-absorption-spectra","display_name":"UV-Vis absorption spectra","score":0.7910000085830688},{"id":"https://openalex.org/keywords/oscillator-strengths","display_name":"oscillator strengths","score":0.8429999947547913},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.875},{"id":"https://openalex.org/keywords/reactivity-descriptors","display_name":"reactivity descriptors","score":0.6899999976158142},{"id":"https://openalex.org/keywords/mulliken-charges","display_name":"Mulliken charges","score":0.847000002861023},{"id":"https://openalex.org/keywords/refractive-index","display_name":"refractive index","score":0.8069999814033508},{"id":"https://openalex.org/keywords/optical-band-gap","display_name":"optical band gap","score":0.9660000205039978},{"id":"https://openalex.org/keywords/dielectric-constant","display_name":"dielectric constant","score":0.9240000247955322},{"id":"https://openalex.org/keywords/extinction-coefficient","display_name":"extinction coefficient","score":0.8629999756813049},{"id":"https://openalex.org/keywords/wide-bandgap-semiconductors","display_name":"wide bandgap semiconductors","score":0.8619999885559082},{"id":"https://openalex.org/keywords/molecular-structure","display_name":"molecular structure","score":0.3449999988079071}],"concepts":[{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.7117999792098999},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5885999798774719},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.5544999837875366},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.5393999814987183},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.48010000586509705},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4634000062942505},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.45159998536109924},{"id":"https://openalex.org/C95306019","wikidata":"https://www.wikidata.org/wiki/Q200","display_name":"CNDO/2","level":3,"score":0.4350000023841858},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4284000098705292},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.41519999504089355},{"id":"https://openalex.org/C7214806","wikidata":"https://www.wikidata.org/wiki/Q2957735","display_name":"Mulliken population analysis","level":3,"score":0.3935999870300293},{"id":"https://openalex.org/C99191460","wikidata":"https://www.wikidata.org/wiki/Q906725","display_name":"Oscillator strength","level":3,"score":0.3898000121116638},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.38760000467300415},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3749000132083893},{"id":"https://openalex.org/C76046532","wikidata":"https://www.wikidata.org/wiki/Q900239","display_name":"Molar absorptivity","level":2,"score":0.366100013256073},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.3605000078678131},{"id":"https://openalex.org/C147192597","wikidata":"https://www.wikidata.org/wiki/Q483769","display_name":"Ionization energy","level":4,"score":0.34599998593330383},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.33709999918937683},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.33570000529289246},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3312999904155731},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.32170000672340393},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.31779998540878296},{"id":"https://openalex.org/C2780708107","wikidata":"https://www.wikidata.org/wiki/Q2034549","display_name":"Molar refractivity","level":3,"score":0.31139999628067017},{"id":"https://openalex.org/C2780694488","wikidata":"https://www.wikidata.org/wiki/Q2477036","display_name":"Hyperpolarizability","level":4,"score":0.30140000581741333},{"id":"https://openalex.org/C101879516","wikidata":"https://www.wikidata.org/wiki/Q2101","display_name":"Elementary charge","level":3,"score":0.30000001192092896},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.29899999499320984},{"id":"https://openalex.org/C19329426","wikidata":"https://www.wikidata.org/wiki/Q3537671","display_name":"Atomic electron transition","level":3,"score":0.2973000109195709},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.2921000123023987},{"id":"https://openalex.org/C196224560","wikidata":"https://www.wikidata.org/wiki/Q1424764","display_name":"Kramers\u2013Kronig relations","level":3,"score":0.2802000045776367},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.274399995803833},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.2703999876976013},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.26440000534057617},{"id":"https://openalex.org/C33893257","wikidata":"https://www.wikidata.org/wiki/Q905243","display_name":"Electron spectroscopy","level":3,"score":0.26260000467300415},{"id":"https://openalex.org/C158733187","wikidata":"https://www.wikidata.org/wiki/Q104567","display_name":"Chalcogen","level":2,"score":0.2615000009536743},{"id":"https://openalex.org/C66075629","wikidata":"https://www.wikidata.org/wiki/Q898426","display_name":"Ultraviolet visible spectroscopy","level":2,"score":0.25929999351501465},{"id":"https://openalex.org/C42067758","wikidata":"https://www.wikidata.org/wiki/Q174102","display_name":"Refractive index","level":2,"score":0.25850000977516174},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.2549999952316284},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.2549000084400177}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/slct.75039","doi":"https://doi.org/10.1002/slct.75039","is_oa":true,"landing_page_url":"https://doi.org/10.1002/slct.75039","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.75039","source":{"id":"https://openalex.org/S4210221416","display_name":"ChemistrySelect","issn_l":"2365-6549","issn":["2365-6549"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemistrySelect","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1002/slct.75039","doi":"https://doi.org/10.1002/slct.75039","is_oa":true,"landing_page_url":"https://doi.org/10.1002/slct.75039","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.75039","source":{"id":"https://openalex.org/S4210221416","display_name":"ChemistrySelect","issn_l":"2365-6549","issn":["2365-6549"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemistrySelect","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/W7224940425.pdf","grobid_xml":"https://content.openalex.org/works/W7224940425.grobid-xml"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W307788713","https://openalex.org/W1911720817","https://openalex.org/W1966363722","https://openalex.org/W1969325455","https://openalex.org/W1975774590","https://openalex.org/W2003996241","https://openalex.org/W2013759988","https://openalex.org/W2019496015","https://openalex.org/W2020594549","https://openalex.org/W2061148175","https://openalex.org/W2088984481","https://openalex.org/W2102603270","https://openalex.org/W2318532077","https://openalex.org/W2319000818","https://openalex.org/W2520470600","https://openalex.org/W2888130942","https://openalex.org/W2894608097","https://openalex.org/W2899619157","https://openalex.org/W2923394099","https://openalex.org/W2943081486","https://openalex.org/W2956414356","https://openalex.org/W2988172370","https://openalex.org/W3004881744","https://openalex.org/W3043948402","https://openalex.org/W3120101028","https://openalex.org/W3135092304","https://openalex.org/W3157569663","https://openalex.org/W3184634833","https://openalex.org/W4206822520","https://openalex.org/W4210390032","https://openalex.org/W4220883064","https://openalex.org/W4224213151","https://openalex.org/W4224296688","https://openalex.org/W4246355920","https://openalex.org/W4313298526","https://openalex.org/W4362701151","https://openalex.org/W4376648986","https://openalex.org/W4399391515","https://openalex.org/W4399988321","https://openalex.org/W4409901056","https://openalex.org/W4416328404","https://openalex.org/W4416547880","https://openalex.org/W7139048489","https://openalex.org/W7163824110"],"related_works":["https://openalex.org/W7165483734","https://openalex.org/W4391171439","https://openalex.org/W4406572669","https://openalex.org/W2357447367","https://openalex.org/W3016339550","https://openalex.org/W4405733219","https://openalex.org/W4410944308","https://openalex.org/W2095300396","https://openalex.org/W7220815047","https://openalex.org/W2581491580"],"abstract_inverted_index":{"ABSTRACT":[0],"The":[1,55,81,94,155],"pyrazole\u2010based":[2],"derivatives":[3],"containing":[4],"hydantoin":[5],"and":[6,11,26,32,47,57,73,91,100,132,149,169,182],"barbiturate":[7],"moieties":[8],"were":[9,42,65,172],"synthesized":[10],"characterized":[12],"using":[13],"1":[14,16],"H\u2010NMR,":[15],"3":[17],"C\u2010NMR,":[18],"high\u2010resolution":[19],"mass":[20],"spectrometry":[21],"(HRMS),":[22],"Infrared":[23],"Spectroscopy":[24],"(IR),":[25],"UV\u2013visible":[27],"spectroscopy":[28],"for":[29,37],"structural":[30],"studies":[31],"to":[33,67,88,105],"evaluate":[34],"their":[35],"potential":[36,113],"optoelectronic":[38],"applications.":[39],"Quantum":[40],"computations":[41],"performed":[43],"with":[44,50,60],"B3LYP,":[45],"B3LYP\u2010D3,":[46],"CAM\u2010B3LYP":[48],"functionals":[49],"the":[51,61,69,77,98,107,146,153,161,191],"6\u2013311G(d,p)":[52,62],"basis":[53,63],"set.":[54],"TD\u2010B3LYP":[56],"TD\u2010CAM\u2010B3LYP":[58],"methods":[59],"set":[64],"employed":[66,87],"predict":[68],"UV\u2013vis":[70],"absorption":[71],"spectra":[72],"oscillator":[74],"strengths":[75],"in":[76,190],"ethanol":[78],"solvent":[79],"phase.":[80],"Mulliken":[82],"atomic":[83],"charge":[84,136],"distribution":[85],"was":[86,103],"visualize":[89],"electron\u2010rich":[90],"electron\u2010deficient":[92],"regions.":[93],"energy":[95],"gap":[96],"between":[97],"HOMO":[99],"LUMO":[101],"levels":[102],"evaluated":[104],"calculate":[106],"reactivity":[108],"descriptors":[109],"such":[110,159],"as":[111,160],"chemical":[112,150],"(\u03bc),":[114],"electronegativity":[115],"(":[116,120,124,129],"\u03c7":[117],"),":[118,122,126,131,140],"hardness":[119],"\u03b7":[121],"softness":[123],"S":[125],"electrophilicity":[127],"index":[128],"\u03c9":[130],"maximum":[133],"additional":[134],"electronic":[135,147],"(\u2206":[137],"N":[138],"max":[139],"providing":[141],"a":[142],"comprehensive":[143],"understanding":[144],"of":[145,152,177],"behavior":[148],"stability":[151],"compounds.":[154],"key":[156],"optical":[157,164],"properties":[158],"refractive":[162],"index,":[163],"band":[165,175],"gap,":[166],"dielectric":[167],"constant,":[168],"extinction":[170],"coefficient":[171],"analyzed.":[173],"With":[174],"gaps":[176],"2.84":[178],"eV":[179,184],"(pyrazole\u2010barbiturate":[180],"hybrid)":[181],"3.27":[183],"(pyrazole\u2010hydantoin":[185],"hybrid),":[186],"these":[187],"compounds":[188],"fall":[189],"wide\u2010bandgap":[192],"semiconductor":[193],"range.":[194]},"counts_by_year":[],"updated_date":"2026-11-01T11:40:01.658920","created_date":"2026-10-31T00:00:00"}
