{"id":"https://openalex.org/W4415486455","doi":"https://doi.org/10.1080/00268976.2025.2579187","title":"Charge transfer interactions and electronic structure insights of quercetin 3-O-rutinoside complexes with \u03c0-acceptors: a DFT and spectroscopic investigation","display_name":"Charge transfer interactions and electronic structure insights of quercetin 3-O-rutinoside complexes with \u03c0-acceptors: a DFT and spectroscopic investigation","publication_year":2025,"publication_date":"2025-10-23","ids":{"openalex":"https://openalex.org/W4415486455","doi":"https://doi.org/10.1080/00268976.2025.2579187"},"language":"en","primary_location":{"id":"doi:10.1080/00268976.2025.2579187","doi":"https://doi.org/10.1080/00268976.2025.2579187","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2025.2579187","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5023792977","display_name":"Hayet. Belbah","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210097536","display_name":"University of Guelma","ror":"https://ror.org/00xe6p546","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210097536"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Hayet Belbah","raw_affiliation_strings":["Universit\u00e9 8 Mai 1945 Guelma"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 8 Mai 1945 Guelma","institution_ids":["https://openalex.org/I4210097536"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5106405019","display_name":"Maryam Bashir","orcid":"https://orcid.org/0009-0001-2509-9110","observed_orcids":["https://orcid.org/0009-0001-2509-9110","https://orcid.org/0009-0008-5710-6574"]},"institutions":[{"id":"https://openalex.org/I127670440","display_name":"Bahauddin Zakariya University","ror":"https://ror.org/05x817c41","country_code":"PK","type":"education","lineage":["https://openalex.org/I127670440"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Maryam Bashir","raw_affiliation_strings":["Bahauddin Zakariya University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bahauddin Zakariya University","institution_ids":["https://openalex.org/I127670440"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054609195","display_name":"Farhan Siddique","orcid":"https://orcid.org/0000-0003-4358-5259","observed_orcids":["https://orcid.org/0000-0003-4358-5259"]},"institutions":[{"id":"https://openalex.org/I127670440","display_name":"Bahauddin Zakariya University","ror":"https://ror.org/05x817c41","country_code":"PK","type":"education","lineage":["https://openalex.org/I127670440"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Farhan Siddique","raw_affiliation_strings":["Bahauddin Zakariya University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bahauddin Zakariya University","institution_ids":["https://openalex.org/I127670440"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002700412","display_name":"Fatima Zahra Hamamdia","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210097536","display_name":"University of Guelma","ror":"https://ror.org/00xe6p546","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210097536"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Fatima Zahra Hamamdia","raw_affiliation_strings":["Universit\u00e9 8 Mai 1945 Guelma"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 8 Mai 1945 Guelma","institution_ids":["https://openalex.org/I4210097536"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005363401","display_name":"Hanane Messiad","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4391767747","display_name":"University of Constantine 3","ror":"https://ror.org/04wk25q62","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4391767747"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Hanane Messiad","raw_affiliation_strings":["Universit\u00e9 de Salah Boubnider Constantine 3"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Salah Boubnider Constantine 3","institution_ids":["https://openalex.org/I4391767747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014045099","display_name":"Karima Belguidoum","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210097536","display_name":"University of Guelma","ror":"https://ror.org/00xe6p546","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210097536"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Karima Belguidoum","raw_affiliation_strings":["Universit\u00e9 8 Mai 1945 Guelma"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 8 Mai 1945 Guelma","institution_ids":["https://openalex.org/I4210097536"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031485096","display_name":"Yamina Boulmokh","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210097536","display_name":"University of Guelma","ror":"https://ror.org/00xe6p546","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210097536"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Yamina Boulmokh","raw_affiliation_strings":["Universit\u00e9 8 Mai 1945 Guelma"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 8 Mai 1945 Guelma","institution_ids":["https://openalex.org/I4210097536"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074750279","display_name":"Habiba Amira-Guebailia","orcid":"https://orcid.org/0000-0001-7035-1015","observed_orcids":["https://orcid.org/0000-0001-7035-1015"]},"institutions":[{"id":"https://openalex.org/I4210097536","display_name":"University of Guelma","ror":"https://ror.org/00xe6p546","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210097536"]}],"countries":["DZ"],"is_corresponding":true,"raw_author_name":"Habiba Amira-Guebailia","raw_affiliation_strings":["Universit\u00e9 8 Mai 1945 Guelma"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 8 Mai 1945 Guelma","institution_ids":["https://openalex.org/I4210097536"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5054609195","https://openalex.org/A5074750279"],"corresponding_institution_ids":["https://openalex.org/I127670440","https://openalex.org/I4210097536"],"apc_list":null,"apc_paid":null,"fwci":0.5716,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.5674993,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"124","issue":"11","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.6195999979972839,"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"}},"topics":[{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.6195999979972839,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.20919999480247498,"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":0.10100000351667404,"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/rutin","display_name":"rutin","score":0.9990000128746033},{"id":"https://openalex.org/keywords/charge-transfer-complexes","display_name":"charge-transfer complexes","score":0.746999979019165},{"id":"https://openalex.org/keywords/pi-acceptors","display_name":"\u03c0-acceptors","score":0.7239999771118164},{"id":"https://openalex.org/keywords/ddq","display_name":"DDQ","score":0.9340000152587891},{"id":"https://openalex.org/keywords/tetracyanoethylene","display_name":"tetracyanoethylene","score":0.9549999833106995},{"id":"https://openalex.org/keywords/donor-acceptor-interactions","display_name":"donor-acceptor interactions","score":0.9039999842643738},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.6039999723434448},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.8159999847412109},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.7770000100135803},{"id":"https://openalex.org/keywords/noncovalent-interactions","display_name":"non-covalent interactions","score":0.8360000252723694},{"id":"https://openalex.org/keywords/flavonoid-glycosides","display_name":"flavonoid glycosides","score":0.7229999899864197},{"id":"https://openalex.org/keywords/nbo-analysis","display_name":"natural bond orbital analysis","score":0.6110000014305115},{"id":"https://openalex.org/keywords/electron-density-difference","display_name":"electron density difference","score":0.5550000071525574}],"concepts":[{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.7365000247955322},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.6620000004768372},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5892999768257141},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4011000096797943},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38999998569488525},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.36579999327659607},{"id":"https://openalex.org/C2781263971","wikidata":"https://www.wikidata.org/wiki/Q409478","display_name":"Quercetin","level":3,"score":0.35929998755455017},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.33570000529289246},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3269999921321869},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.32589998841285706},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.3206000030040741},{"id":"https://openalex.org/C33893257","wikidata":"https://www.wikidata.org/wiki/Q905243","display_name":"Electron spectroscopy","level":3,"score":0.3059999942779541},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.27079999446868896},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.257999986410141},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.25130000710487366}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1080/00268976.2025.2579187","doi":"https://doi.org/10.1080/00268976.2025.2579187","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2025.2579187","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1988091937","https://openalex.org/W1994973109","https://openalex.org/W1997151511","https://openalex.org/W2041950852","https://openalex.org/W2048289094","https://openalex.org/W2053000193","https://openalex.org/W2062852634","https://openalex.org/W2081604033","https://openalex.org/W2092157292","https://openalex.org/W2143981217","https://openalex.org/W2317598425","https://openalex.org/W2505369960","https://openalex.org/W2522168597","https://openalex.org/W2560323829","https://openalex.org/W2887178378","https://openalex.org/W2972671588","https://openalex.org/W3014215120","https://openalex.org/W3017755639","https://openalex.org/W3111621473","https://openalex.org/W3150923804","https://openalex.org/W3165402061","https://openalex.org/W3173773267","https://openalex.org/W3174897745","https://openalex.org/W3200759937","https://openalex.org/W3208889298","https://openalex.org/W3214821458","https://openalex.org/W4205797183","https://openalex.org/W4206412386","https://openalex.org/W4213430975","https://openalex.org/W4225269204","https://openalex.org/W4226119677","https://openalex.org/W4306894808","https://openalex.org/W4313530401","https://openalex.org/W4317780842","https://openalex.org/W4324067064","https://openalex.org/W4362565405","https://openalex.org/W4385413834","https://openalex.org/W4388627223","https://openalex.org/W4390638469","https://openalex.org/W4393053064","https://openalex.org/W4397292079","https://openalex.org/W4400900293","https://openalex.org/W4403615606","https://openalex.org/W4403852484","https://openalex.org/W4406320234","https://openalex.org/W4408953720","https://openalex.org/W4409292812","https://openalex.org/W4411208639","https://openalex.org/W4411679060","https://openalex.org/W4412686055"],"related_works":["https://openalex.org/W4205797183","https://openalex.org/W3208889298","https://openalex.org/W3208146406","https://openalex.org/W2965381889","https://openalex.org/W4284988813","https://openalex.org/W2594856102","https://openalex.org/W1974065040","https://openalex.org/W1998671201","https://openalex.org/W3084212630","https://openalex.org/W2036982804"],"abstract_inverted_index":{"The":[0,51,77],"charge":[1,97],"transfer":[2,98,127],"(CT)":[3],"interactions":[4,74,149],"of":[5,48,84,95,150,157],"quercetin":[6],"3-O-rutinoside":[7],"(Q3OR)":[8],"with":[9,129,152],"2,3-dichloro-5,6-dicyano-1,4-benzoquinone":[10],"(DDQ)":[11],"and":[12,23,37,46,61,87,117,147,163],"tetracyanoethylene":[13],"(TCNE)":[14],"are":[15,40],"investigated":[16],"at":[17],"CAM-B3LYP":[18],"/def2-TZVP":[19],"level":[20],"in":[21,67,133,135,160],"gas":[22],"solvent":[24],"phases":[25],"(methanol/ethanol).":[26],"Geometry":[27],"optimizations,":[28],"frontier":[29],"molecular":[30,148],"orbital":[31,109,120,131],"(FMO)":[32],"analysis,":[33],"global":[34],"reactivity":[35],"descriptors":[36],"UV-visible":[38],"spectra":[39],"calculated":[41],"to":[42],"elucidate":[43],"the":[44,101,144,155],"nature":[45],"strength":[47],"donor-acceptor":[49],"interactions.":[50],"Q3OR-DDQ":[52,134],"complex":[53],"displayed":[54],"superior":[55],"electronic":[56,79,145],"delocalisation,":[57],"higher":[58],"dipole":[59],"moments":[60],"a":[62],"more":[63],"significant":[64,130],"red":[65],"shift":[66],"UV":[68],"absorption":[69],"maxima,":[70],"highlighting":[71,154],"stronger":[72],"CT":[73],"than":[75],"Q3OR-TCNE.":[76],"in-depth":[78],"structure":[80],"analysis":[81],"via":[82],"density":[83,113],"states":[85],"(DOS)":[86],"non-covalent":[88],"interaction":[89],"(NCI)":[90],"plots":[91],"supported":[92],"enhanced":[93],"stabilisation":[94],"its":[96],"complex.":[99],"Furthermore,":[100],"atoms-in-molecules":[102],"(AIM),":[103],"electron":[104,112,126],"localisation":[105],"function":[106],"(ELF),":[107],"localised":[108],"locator":[110],"(LOL),":[111],"difference":[114],"(EDD)":[115],"maps":[116],"natural":[118],"bond":[119],"(NBO)":[121],"studies":[122],"revealed":[123],"an":[124],"efficient":[125],"process":[128],"overlap":[132],"ethanol":[136],"phase.":[137],"These":[138],"findings":[139],"provide":[140],"theoretical":[141],"insights":[142],"into":[143],"properties":[146],"Q3OR":[151],"\u03c0-acceptors,":[153],"potential":[156],"such":[158],"complexes":[159],"functional":[161],"material":[162],"pharmaceutical":[164],"applications.":[165]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2025-10-23T00:00:00"}