{"id":"https://openalex.org/W4390909367","doi":"https://doi.org/10.1080/00268976.2024.2304104","title":"DFT/TDDFT based study to decipher the excited state intramolecular proton transfer process for 3-benzothiazol-2-yl-2-hydroxy-5-methyl-benzaldehyde-oxime","display_name":"DFT/TDDFT based study to decipher the excited state intramolecular proton transfer process for 3-benzothiazol-2-yl-2-hydroxy-5-methyl-benzaldehyde-oxime","publication_year":2024,"publication_date":"2024-01-16","ids":{"openalex":"https://openalex.org/W4390909367","doi":"https://doi.org/10.1080/00268976.2024.2304104"},"language":"en","primary_location":{"id":"doi:10.1080/00268976.2024.2304104","doi":"https://doi.org/10.1080/00268976.2024.2304104","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2024.2304104","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/A5102870863","display_name":"Chaozheng Li","orcid":"https://orcid.org/0000-0001-6070-8631","observed_orcids":["https://orcid.org/0000-0001-6070-8631"]},"institutions":[{"id":"https://openalex.org/I4210163247","display_name":"Henan Institute of Science and Technology","ror":"https://ror.org/0578f1k82","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210163247"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chaozheng Li","raw_affiliation_strings":["School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology","School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology, Xinxiang, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology","institution_ids":["https://openalex.org/I4210163247"]},{"raw_affiliation_string":"School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology, Xinxiang, People's Republic of China","institution_ids":["https://openalex.org/I4210163247"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036993011","display_name":"Hao Dong","orcid":"https://orcid.org/0000-0001-7343-3980","observed_orcids":["https://orcid.org/0000-0001-7343-3980"]},"institutions":[{"id":"https://openalex.org/I153473198","display_name":"North China Electric Power University","ror":"https://ror.org/04qr5t414","country_code":"CN","type":"education","lineage":["https://openalex.org/I153473198"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hao Dong","raw_affiliation_strings":["North China Electric Power University","Hebei Key Laboratory of Physics and Energy Technology, Department of Mathematics and Physics, North China Electric Power University, Baoding, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"North China Electric Power University","institution_ids":["https://openalex.org/I153473198"]},{"raw_affiliation_string":"Hebei Key Laboratory of Physics and Energy Technology, Department of Mathematics and Physics, North China Electric Power University, Baoding, People's Republic of China","institution_ids":["https://openalex.org/I153473198"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036287173","display_name":"Rivaille Liu","orcid":"https://orcid.org/0009-0009-7206-4744","observed_orcids":["https://orcid.org/0009-0009-7206-4744"]},"institutions":[{"id":"https://openalex.org/I4210099747","display_name":"GoerTek (China)","ror":"https://ror.org/016v9qm56","country_code":"CN","type":"company","lineage":["https://openalex.org/I4210099747"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rivaille Liu","raw_affiliation_strings":["Goertek Institute of Technology, Goertek Technology Co Ltd","Goertek Institute of Technology, Goertek Technology Co Ltd, Qingdao, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Goertek Institute of Technology, Goertek Technology Co Ltd","institution_ids":[]},{"raw_affiliation_string":"Goertek Institute of Technology, Goertek Technology Co Ltd, Qingdao, People's Republic of China","institution_ids":["https://openalex.org/I4210099747"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5036993011"],"corresponding_institution_ids":["https://openalex.org/I153473198"],"apc_list":null,"apc_paid":null,"fwci":0.4095,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.38822624,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"122","issue":"14","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":0.98580002784729,"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":0.98580002784729,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.00839999970048666,"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"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.0019000000320374966,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/esipt","display_name":"excited-state intramolecular proton transfer","score":0.9599999785423279},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.671999990940094},{"id":"https://openalex.org/keywords/o-hn-interactions","display_name":"O-H\u22efN interactions","score":0.8510000109672546},{"id":"https://openalex.org/keywords/fluorescence-quenching","display_name":"fluorescence quenching","score":0.8059999942779541},{"id":"https://openalex.org/keywords/excited-state-potential-energy-curves","display_name":"excited-state potential energy curves","score":0.621999979019165},{"id":"https://openalex.org/keywords/quantum-theory-of-atoms-in-molecules","display_name":"quantum theory of atoms in molecules","score":0.7419999837875366},{"id":"https://openalex.org/keywords/oxime-derivatives","display_name":"oxime derivatives","score":0.5180000066757202}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7098053097724915},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.6249647736549377},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.5692707300186157},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.5666562914848328},{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.5464122295379639},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4817495346069336},{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.47728434205055237},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4027538299560547},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.35928642749786377},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1783355176448822},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12084135413169861},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.09854841232299805},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1080/00268976.2024.2304104","doi":"https://doi.org/10.1080/00268976.2024.2304104","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2024.2304104","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":[{"id":"https://openalex.org/G6532015344","display_name":null,"funder_award_id":"11904082","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W1886421786","https://openalex.org/W1979857132","https://openalex.org/W1981111904","https://openalex.org/W1981768748","https://openalex.org/W1984614201","https://openalex.org/W1996846370","https://openalex.org/W1997899999","https://openalex.org/W2008041424","https://openalex.org/W2021792392","https://openalex.org/W2023271753","https://openalex.org/W2038083805","https://openalex.org/W2038533471","https://openalex.org/W2041191660","https://openalex.org/W2042592636","https://openalex.org/W2055327257","https://openalex.org/W2068628716","https://openalex.org/W2073565858","https://openalex.org/W2077541768","https://openalex.org/W2094271892","https://openalex.org/W2095755286","https://openalex.org/W2107793532","https://openalex.org/W2116453117","https://openalex.org/W2135845868","https://openalex.org/W2143981217","https://openalex.org/W2144349312","https://openalex.org/W2152306218","https://openalex.org/W2158282839","https://openalex.org/W2166475853","https://openalex.org/W2252895594","https://openalex.org/W2305683658","https://openalex.org/W2313054989","https://openalex.org/W2319014514","https://openalex.org/W2440406070","https://openalex.org/W2534893215","https://openalex.org/W2561527643","https://openalex.org/W2571653266","https://openalex.org/W2593933142","https://openalex.org/W2765519769","https://openalex.org/W2770892843","https://openalex.org/W2785385679","https://openalex.org/W2786827898","https://openalex.org/W2789857314","https://openalex.org/W2799594671","https://openalex.org/W2800035771","https://openalex.org/W2895933607","https://openalex.org/W2898257166","https://openalex.org/W2899114954","https://openalex.org/W2904959850","https://openalex.org/W2910685580","https://openalex.org/W2913113591","https://openalex.org/W2913689030","https://openalex.org/W2940925734","https://openalex.org/W3095287434","https://openalex.org/W3113725127","https://openalex.org/W3119935245","https://openalex.org/W3158379422","https://openalex.org/W3170965117","https://openalex.org/W4289522676","https://openalex.org/W4298009242","https://openalex.org/W4308148176","https://openalex.org/W4308771761","https://openalex.org/W4362591446","https://openalex.org/W4385665500","https://openalex.org/W4388529107","https://openalex.org/W6823736602"],"related_works":["https://openalex.org/W2791143681","https://openalex.org/W3201021505","https://openalex.org/W2074335135","https://openalex.org/W3006507530","https://openalex.org/W2894758693","https://openalex.org/W4224995852","https://openalex.org/W3095287434","https://openalex.org/W3056280494","https://openalex.org/W2792395344","https://openalex.org/W3201628962"],"abstract_inverted_index":{"In":[0],"this":[1,98],"study,":[2],"we":[3,52,75,104,131],"theoretically":[4],"investigate":[5],"the":[6,15,23,30,168,190],"interactions":[7],"of":[8,17,32,35,48,56,156],"hydrogen":[9,92],"bonding":[10,93],"in":[11,69,82,116,128,161,170,196],"excited":[12,129],"states":[13],"and":[14,39,63,71,177,189],"mechanism":[16,173],"intramolecular":[18],"proton":[19],"transfer":[20],"(ESIPT)":[21],"for":[22,192],"novel":[24],"compound":[25],"3-benzothiazol-2-yl-2-hydroxy-5-methyl-benzaldehyde-oxime":[26],"(HBT-phos)":[27],"theoretically.":[28],"Herein,":[29],"effects":[31],"atomic":[33,143],"electronegativity":[34,144],"chalcogen":[36],"(O,":[37],"S":[38,147],"Se)":[40],"are":[41],"also":[42,184],"focused.":[43],"Firstly,":[44],"employing":[45],"quantum":[46],"theory":[47],"atoms-in-molecules":[49],"(QTAIM)":[50],"method,":[51],"confirm":[53],"intrinsic":[54],"quality":[55],"O-H\u00b7\u00b7\u00b7N":[57,78],"within":[58,174],"HBT-phos":[59,175],"derivatives":[60,176],"(HBT-phos-O,":[61],"HBT-phos-S":[62,157],"HBT-phos-Se).":[64],"By":[65],"astutely":[66],"examining":[67],"changes":[68],"geometries":[70],"infrared":[72],"(IR)":[73],"spectra,":[74],"elegantly":[76],"demonstrate":[77],"is":[79,135],"remarkably":[80],"strengthened":[81],"S1":[83],"state,":[84],"indicating":[85],"a":[86],"pronounced":[87],"tendency":[88],"towards":[89],"ESIPT.":[90,121],"Computational":[91],"energies":[94],"further":[95],"magnificently":[96],"support":[97],"conclusion.":[99],"Probing":[100],"into":[101],"photo-induced":[102],"excitation,":[103],"discover":[105],"heightened":[106],"electronic":[107],"densities":[108],"surrounding":[109],"N":[110],"atom":[111],"that":[112],"play":[113],"pivotal":[114],"roles":[115],"attracting":[117],"protons,":[118],"thereby":[119],"facilitating":[120],"Ultimately,":[122],"upon":[123],"comparing":[124],"potential":[125],"energy":[126],"curves":[127],"states,":[130],"deduce":[132],"ESIPT":[133,172,187],"process":[134],"expected":[136],"to":[137],"be":[138],"exceptionally":[139],"rapid":[140],"with":[141],"low":[142],"(O":[145],"\u2192":[146,148],"Se),":[149],"which":[150],"elucidates":[151],"why":[152],"detecting":[153],"fluorescence":[154,193],"peak":[155],"itself":[158],"proves":[159],"challenging":[160],"experiment.":[162,198],"This":[163],"study":[164],"not":[165],"only":[166],"fills":[167],"void":[169],"understanding":[171],"authentically":[178],"reveals":[179],"its":[180],"unambiguous":[181],"mechanism,":[182],"but":[183],"presents":[185],"atomic-electronegativity-dependent":[186],"behaviour":[188],"explanation":[191],"quenching":[194],"observed":[195],"prior":[197]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2024-01-17T00:00:00"}
