{"id":"https://openalex.org/W7204166145","doi":"https://doi.org/10.1002/slct.74292","title":"DFT and X\u2010Ray Structural Studies of N(7)\u2010Tetramethylbenzyl/Pentamethylbenzyl Theophylline Derivatives and Their Catalytic Applications","display_name":"DFT and X\u2010Ray Structural Studies of N(7)\u2010Tetramethylbenzyl/Pentamethylbenzyl Theophylline Derivatives and Their Catalytic Applications","publication_year":2026,"publication_date":"2026-08-25","ids":{"openalex":"https://openalex.org/W7204166145","doi":"https://doi.org/10.1002/slct.74292"},"language":"en","primary_location":{"id":"doi:10.1002/slct.74292","doi":"https://doi.org/10.1002/slct.74292","is_oa":true,"landing_page_url":"https://doi.org/10.1002/slct.74292","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.74292","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","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.74292","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5057685280","display_name":"Serpil Demir D\u00fc\u015f\u00fcnceli","orcid":"https://orcid.org/0000-0001-8765-4039","observed_orcids":["https://orcid.org/0000-0001-8765-4039","https://orcid.org/0009-0001-4970-6421"]},"institutions":[{"id":"https://openalex.org/I20126385","display_name":"Inonu University","ror":"https://ror.org/04asck240","country_code":"TR","type":"education","lineage":["https://openalex.org/I20126385"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Serpil Demir D\u00fc\u015f\u00fcnceli","raw_affiliation_strings":["Faculty of Science and Art, Department of Chemistry \u0130n\u00f6n\u00fc University  Malatya Turkiye"],"raw_orcid":"https://orcid.org/0000-0001-8765-4039","affiliations":[{"raw_affiliation_string":"Faculty of Science and Art, Department of Chemistry \u0130n\u00f6n\u00fc University  Malatya Turkiye","institution_ids":["https://openalex.org/I20126385"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075542509","display_name":"Nazan Kalo\u011flu","orcid":"https://orcid.org/0000-0003-3547-4209","observed_orcids":["https://orcid.org/0000-0003-3547-4209"]},"institutions":[{"id":"https://openalex.org/I198587356","display_name":"Ad\u0131yaman University","ror":"https://ror.org/02s4gkg68","country_code":"TR","type":"education","lineage":["https://openalex.org/I198587356"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Nazan Kalo\u011flu","raw_affiliation_strings":["Department of Chemistry and Chemical Process Technologies, Vocational School of Technical Sciences Ad\u0131yaman University  Ad\u0131yaman T\u00fcrkiye"],"raw_orcid":"https://orcid.org/0000-0003-3547-4209","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Process Technologies, Vocational School of Technical Sciences Ad\u0131yaman University  Ad\u0131yaman T\u00fcrkiye","institution_ids":["https://openalex.org/I198587356"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037753700","display_name":"Elvan \u00dcst\u00fcn","orcid":"https://orcid.org/0000-0002-0587-7261","observed_orcids":["https://orcid.org/0000-0002-0587-7261"]},"institutions":[{"id":"https://openalex.org/I64957398","display_name":"Ordu University","ror":"https://ror.org/04r0hn449","country_code":"TR","type":"education","lineage":["https://openalex.org/I64957398"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Elvan \u00dcst\u00fcn","raw_affiliation_strings":["Department of Chemistry, Faculty of Art and Science Ordu University  Ordu Turkey"],"raw_orcid":"https://orcid.org/0000-0002-0587-7261","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Art and Science Ordu University  Ordu Turkey","institution_ids":["https://openalex.org/I64957398"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074564154","display_name":"Onur \u015eah\u0131n","orcid":"https://orcid.org/0000-0003-3765-3235","observed_orcids":["https://orcid.org/0000-0003-3765-3235","https://orcid.org/0000-0002-3801-3881"]},"institutions":[{"id":"https://openalex.org/I76257594","display_name":"Sinop University","ror":"https://ror.org/004ah3r71","country_code":"TR","type":"education","lineage":["https://openalex.org/I76257594"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Onur \u015eahin","raw_affiliation_strings":["Department of Occupat Health & Safety, Faculty of Health Sciences Sinop University Sinop T\u00fcrkiye"],"raw_orcid":"https://orcid.org/0000-0003-3765-3235","affiliations":[{"raw_affiliation_string":"Department of Occupat Health & Safety, Faculty of Health Sciences Sinop University Sinop T\u00fcrkiye","institution_ids":["https://openalex.org/I76257594"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5057685280"],"corresponding_institution_ids":["https://openalex.org/I20126385"],"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":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"11","issue":"33","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10354","display_name":"Catalytic C\u2013H Functionalization Methods","score":0.9096999764442444,"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/T10354","display_name":"Catalytic C\u2013H Functionalization Methods","score":0.9096999764442444,"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/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.039400000125169754,"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/T10548","display_name":"Catalytic Cross-Coupling Reactions","score":0.00860000029206276,"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/theophylline-derivatives","display_name":"theophylline derivatives","score":0.8970000147819519},{"id":"https://openalex.org/keywords/xanthine-derivatives","display_name":"xanthine derivatives","score":0.6710000038146973},{"id":"https://openalex.org/keywords/palladium-catalysis","display_name":"palladium catalysis","score":0.9020000100135803},{"id":"https://openalex.org/keywords/c-h-activation","display_name":"C\u2013H activation","score":0.9020000100135803},{"id":"https://openalex.org/keywords/heterocyclic-ligands","display_name":"heterocyclic ligands","score":0.640999972820282},{"id":"https://openalex.org/keywords/coordination-chemistry","display_name":"coordination chemistry","score":0.42399999499320984},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.8220000267028809},{"id":"https://openalex.org/keywords/homo-lumo-analysis","display_name":"HOMO-LUMO analysis","score":0.9169999957084656},{"id":"https://openalex.org/keywords/c-h-functionalization","display_name":"C\u2013H functionalization","score":0.6019999980926514}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8137999773025513},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.7642999887466431},{"id":"https://openalex.org/C502130503","wikidata":"https://www.wikidata.org/wiki/Q1089","display_name":"Palladium","level":3,"score":0.6589000225067139},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.64410001039505},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.6344000101089478},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.5792999863624573},{"id":"https://openalex.org/C2778095195","wikidata":"https://www.wikidata.org/wiki/Q407308","display_name":"Theophylline","level":2,"score":0.5239999890327454},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42250001430511475},{"id":"https://openalex.org/C2779470414","wikidata":"https://www.wikidata.org/wiki/Q50980","display_name":"Xanthine","level":3,"score":0.3149999976158142},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.3127000033855438},{"id":"https://openalex.org/C68913812","wikidata":"https://www.wikidata.org/wiki/Q238156","display_name":"Coordination complex","level":3,"score":0.29829999804496765},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.29249998927116394},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.29249998927116394},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.27090001106262207},{"id":"https://openalex.org/C41339378","wikidata":"https://www.wikidata.org/wiki/Q3720155","display_name":"Electronic effect","level":3,"score":0.2621999979019165}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/slct.74292","doi":"https://doi.org/10.1002/slct.74292","is_oa":true,"landing_page_url":"https://doi.org/10.1002/slct.74292","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.74292","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.74292","doi":"https://doi.org/10.1002/slct.74292","is_oa":true,"landing_page_url":"https://doi.org/10.1002/slct.74292","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.74292","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/W7204166145.pdf","grobid_xml":"https://content.openalex.org/works/W7204166145.grobid-xml"},"referenced_works_count":47,"referenced_works":["https://openalex.org/W1980934047","https://openalex.org/W1998479056","https://openalex.org/W2026239724","https://openalex.org/W2041902753","https://openalex.org/W2061991215","https://openalex.org/W2077144886","https://openalex.org/W2097184152","https://openalex.org/W2141453896","https://openalex.org/W2239831447","https://openalex.org/W2310460235","https://openalex.org/W2415855715","https://openalex.org/W2417535199","https://openalex.org/W2473646609","https://openalex.org/W2731249063","https://openalex.org/W2795109116","https://openalex.org/W2893647465","https://openalex.org/W2964770937","https://openalex.org/W3002118643","https://openalex.org/W3002612785","https://openalex.org/W3006250757","https://openalex.org/W3010974441","https://openalex.org/W3040062652","https://openalex.org/W3043276208","https://openalex.org/W3046955628","https://openalex.org/W3083711053","https://openalex.org/W3131370457","https://openalex.org/W3200706046","https://openalex.org/W4206267180","https://openalex.org/W4231649355","https://openalex.org/W4290973722","https://openalex.org/W4292730851","https://openalex.org/W4313255287","https://openalex.org/W4379599063","https://openalex.org/W4387692180","https://openalex.org/W4388006635","https://openalex.org/W4388468973","https://openalex.org/W4392288975","https://openalex.org/W4394809512","https://openalex.org/W4394858253","https://openalex.org/W4408157686","https://openalex.org/W4409272843","https://openalex.org/W4410967210","https://openalex.org/W4411277856","https://openalex.org/W4411583372","https://openalex.org/W4413946289","https://openalex.org/W4417027812","https://openalex.org/W7129386504"],"related_works":["https://openalex.org/W2026239724","https://openalex.org/W3091606383","https://openalex.org/W2042869955","https://openalex.org/W2953365300","https://openalex.org/W4290990632","https://openalex.org/W3202047138","https://openalex.org/W4400644699","https://openalex.org/W2949794463","https://openalex.org/W2613386908","https://openalex.org/W4200087793"],"abstract_inverted_index":{"ABSTRACT":[0],"Theophylline,":[1],"a":[2,191],"naturally":[3],"occurring":[4],"xanthine":[5],"derivative":[6],"with":[7],"well\u2010established":[8],"pharmaceutical":[9],"applications,":[10],"has":[11],"recently":[12],"emerged":[13],"as":[14,94,190],"an":[15,145],"attractive":[16],"scaffold":[17,143],"in":[18,97,98,148],"coordination":[19,78,177],"chemistry":[20],"and":[21,29,44,50,60,67,80,122,153,169,178],"catalysis":[22],"because":[23],"of":[24,140,155,181,194],"its":[25],"unique":[26],"heterocyclic":[27,90],"structure":[28],"donor":[30,138],"properties.":[31],"In":[32,159],"this":[33],"study,":[34],"two":[35],"novel":[36],"N(7)\u2010substituted":[37,115,187],"theophylline":[38,116,142,188],"derivatives,":[39],"namely":[40],"1,3\u2010dimethyl\u20107\u2010((2,3,5,6\u2010tetramethyl)benzyl)\u20103,7\u2010dihydro\u20101":[41],"H":[42,46],"\u2010purine\u20102,6\u2010dione":[43],"1,3\u2010dimethyl\u20107\u2010((2,3,4,5,6\u2010pentamethyl)benzyl)\u20103,7\u2010dihydro\u20101":[45],"\u2010purine\u20102,6\u2010dione,":[47],"were":[48,70,92],"synthesized":[49],"comprehensively":[51],"characterized":[52],"by":[53],"spectroscopic":[54],"methods,":[55],"single\u2010crystal":[56],"x\u2010ray":[57],"diffraction":[58],"analysis,":[59],"density":[61],"functional":[62],"theory":[63],"(DFT)":[64],"calculations.":[65],"Structural":[66],"theoretical":[68],"investigations":[69],"carried":[71],"out":[72],"to":[73],"evaluate":[74],"their":[75],"electronic":[76,151],"features,":[77],"behavior,":[79],"potential":[81],"interaction":[82,179],"sites.":[83],"For":[84],"the":[85,114,136,141,150,156,175,182],"first":[86],"time,":[87],"these":[88],"theophylline\u2010based":[89],"compounds":[91],"employed":[93],"ligand\u2010like":[95,195],"components":[96],"situ":[99],"generated":[100],"palladium":[101,120,157],"catalytic":[102,110],"systems":[103],"for":[104,197],"C\u2500H":[105,125,199],"bond":[106],"activation":[107],"reactions.":[108],"The":[109],"results":[111],"demonstrated":[112],"that":[113,135],"framework":[117],"effectively":[118],"stabilizes":[119],"intermediates":[121],"promotes":[123],"selective":[124],"functionalization":[126],"under":[127],"mild":[128],"reaction":[129],"conditions.":[130],"DFT":[131],"studies":[132],"further":[133],"revealed":[134],"nitrogen":[137],"centers":[139],"play":[144],"important":[146],"role":[147],"tuning":[149],"properties":[152],"reactivity":[154],"species.":[158],"addition,":[160],"frontier":[161],"molecular":[162],"orbital":[163,170],"analyses,":[164],"including":[165],"HOMO\u2013LUMO":[166],"energy":[167],"levels":[168],"localizations,":[171],"provided":[172],"insight":[173],"into":[174],"possible":[176],"regions":[180],"molecules.":[183],"These":[184],"findings":[185],"establish":[186],"derivatives":[189],"new":[192],"class":[193],"scaffolds":[196],"Pd\u2010catalyzed":[198],"activation.":[200]},"counts_by_year":[],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2026-08-26T00:00:00"}
