{"id":"https://openalex.org/W3017071045","doi":"https://doi.org/10.1021/acs.jpca.0c00488","title":"Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability","display_name":"Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability","publication_year":2020,"publication_date":"2020-04-21","ids":{"openalex":"https://openalex.org/W3017071045","doi":"https://doi.org/10.1021/acs.jpca.0c00488","mag":"3017071045","pmid":"https://pubmed.ncbi.nlm.nih.gov/32315528"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.0c00488","doi":"https://doi.org/10.1021/acs.jpca.0c00488","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.0c00488","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5047568684","display_name":"Johannes Ehrmaier","orcid":"https://orcid.org/0000-0002-2547-2640","observed_orcids":["https://orcid.org/0000-0002-2547-2640"]},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johannes Ehrmaier","raw_affiliation_strings":["Department of Chemistry, Technical University of Munich, Garching D-85747, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Technical University of Munich, Garching D-85747, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062784982","display_name":"Xiang Hong Huang","orcid":"https://orcid.org/0000-0002-3837-1013","observed_orcids":["https://orcid.org/0000-0002-3837-1013"]},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Xiang Huang","raw_affiliation_strings":["Department of Chemistry, Technical University of Munich, Garching D-85747, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Technical University of Munich, Garching D-85747, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081478815","display_name":"Emily J. Rabe","orcid":"https://orcid.org/0000-0002-9397-049X","observed_orcids":["https://orcid.org/0000-0002-9397-049X"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Emily J. Rabe","raw_affiliation_strings":["Department of Chemistry, University of Washington, Seattle, Washington 98195, United States"],"raw_orcid":"https://orcid.org/0000-0002-9397-049X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Washington, Seattle, Washington 98195, United States","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064289432","display_name":"Kathryn L. Corp","orcid":"https://orcid.org/0000-0002-2015-386X","observed_orcids":["https://orcid.org/0000-0002-2015-386X"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kathryn L. Corp","raw_affiliation_strings":["Department of Chemistry, University of Washington, Seattle, Washington 98195, United States"],"raw_orcid":"https://orcid.org/0000-0002-2015-386X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Washington, Seattle, Washington 98195, United States","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038714363","display_name":"Cody W. Schlenker","orcid":"https://orcid.org/0000-0003-3103-402X","observed_orcids":["https://orcid.org/0000-0003-3103-402X"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cody W. Schlenker","raw_affiliation_strings":["Department of Chemistry, University of Washington, Seattle, Washington 98195, United States"],"raw_orcid":"https://orcid.org/0000-0003-3103-402X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Washington, Seattle, Washington 98195, United States","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045788277","display_name":"Andrzej L. Sobolewski","orcid":"https://orcid.org/0000-0001-5718-489X","observed_orcids":["https://orcid.org/0000-0001-5718-489X"]},"institutions":[{"id":"https://openalex.org/I4210086947","display_name":"Institute of Physics","ror":"https://ror.org/000sfad56","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]},{"id":"https://openalex.org/I99542240","display_name":"Polish Academy of Sciences","ror":"https://ror.org/01dr6c206","country_code":"PL","type":"government","lineage":["https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Andrzej L. Sobolewski","raw_affiliation_strings":["Institute of Physics, Polish Academy of Sciences, Warsaw PL-02-668, Poland"],"raw_orcid":"https://orcid.org/0000-0001-5718-489X","affiliations":[{"raw_affiliation_string":"Institute of Physics, Polish Academy of Sciences, Warsaw PL-02-668, Poland","institution_ids":["https://openalex.org/I4210086947","https://openalex.org/I99542240"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016274435","display_name":"Wolfgang Domcke","orcid":"https://orcid.org/0000-0001-6523-1246","observed_orcids":["https://orcid.org/0000-0001-6523-1246"]},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Wolfgang Domcke","raw_affiliation_strings":["Department of Chemistry, Technical University of Munich, Garching D-85747, Germany"],"raw_orcid":"https://orcid.org/0000-0001-6523-1246","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Technical University of Munich, Garching D-85747, Germany","institution_ids":["https://openalex.org/I62916508"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5016274435"],"corresponding_institution_ids":["https://openalex.org/I62916508"],"apc_list":null,"apc_paid":null,"fwci":1.0383,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.71500278,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"124","issue":"19","first_page":"3698","last_page":"3710"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.9086999893188477,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.9086999893188477,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.06419999897480011,"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/T10701","display_name":"Radical Photochemical Reactions","score":0.006599999964237213,"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/heptazine","display_name":"heptazine","score":0.9409999847412109},{"id":"https://openalex.org/keywords/photocatalytic-water-oxidation","display_name":"photocatalytic water oxidation","score":0.8970000147819519},{"id":"https://openalex.org/keywords/hydroxyl-radicals","display_name":"hydroxyl radicals","score":0.875},{"id":"https://openalex.org/keywords/substituent-effects","display_name":"substituent effects","score":0.9860000014305115},{"id":"https://openalex.org/keywords/photostability","display_name":"photostability","score":0.7570000290870667},{"id":"https://openalex.org/keywords/photohydration","display_name":"photohydration","score":0.8690000176429749},{"id":"https://openalex.org/keywords/hydrogen-bonded-complexes","display_name":"hydrogen-bonded complexes","score":0.7390000224113464},{"id":"https://openalex.org/keywords/electron-donating-substituents","display_name":"electron-donating substituents","score":0.8410000205039978},{"id":"https://openalex.org/keywords/electron-withdrawing-substituents","display_name":"electron-withdrawing substituents","score":0.9929999709129333}],"concepts":[{"id":"https://openalex.org/C65165184","wikidata":"https://www.wikidata.org/wiki/Q218831","display_name":"Photocatalysis","level":3,"score":0.8553562164306641},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5060169100761414},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.44130194187164307},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.40569865703582764},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36331284046173096},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.3494386374950409},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12074506282806396},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.12013313174247742},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0910627543926239}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jpca.0c00488","doi":"https://doi.org/10.1021/acs.jpca.0c00488","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.0c00488","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"pmid:32315528","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32315528","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. A","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3688214350","display_name":"CAREER: Time-Resolved Multi-Pulse Spectroscopy of Solvated Aza-Aromatics","funder_award_id":"1846480","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320308269","display_name":"Alexander von Humboldt-Stiftung","ror":"https://ror.org/012kf4317"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320322434","display_name":"Max-Planck-Gesellschaft","ror":"https://ror.org/01hhn8329"},{"id":"https://openalex.org/F4320324241","display_name":"Munich-Centre for Advanced Photonics","ror":"https://ror.org/04j4kfb22"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1970894811","https://openalex.org/W1975155744","https://openalex.org/W1985158234","https://openalex.org/W1988722847","https://openalex.org/W1995497075","https://openalex.org/W2008582584","https://openalex.org/W2011301452","https://openalex.org/W2016497429","https://openalex.org/W2017310915","https://openalex.org/W2026483670","https://openalex.org/W2044940178","https://openalex.org/W2064557599","https://openalex.org/W2069006374","https://openalex.org/W2071300388","https://openalex.org/W2150399639","https://openalex.org/W2154439556","https://openalex.org/W2329471317","https://openalex.org/W2340212768","https://openalex.org/W2401906193","https://openalex.org/W2419249098","https://openalex.org/W2462037391","https://openalex.org/W2491861284","https://openalex.org/W2547397278","https://openalex.org/W2560654659","https://openalex.org/W2574369826","https://openalex.org/W2598381795","https://openalex.org/W2622106360","https://openalex.org/W2779999338","https://openalex.org/W2793785394","https://openalex.org/W2799822518","https://openalex.org/W2887031280","https://openalex.org/W2890759320","https://openalex.org/W2893158675","https://openalex.org/W2893441934","https://openalex.org/W2909308097","https://openalex.org/W2954721102","https://openalex.org/W2959298639","https://openalex.org/W2970297208","https://openalex.org/W2972023840","https://openalex.org/W2988154283","https://openalex.org/W3004678262"],"related_works":["https://openalex.org/W3040125936","https://openalex.org/W3213560548","https://openalex.org/W2893441934","https://openalex.org/W4384922341","https://openalex.org/W2887031280","https://openalex.org/W4410235762","https://openalex.org/W7118083014","https://openalex.org/W7172207237","https://openalex.org/W2897818358","https://openalex.org/W4387827360"],"abstract_inverted_index":{"Recently,":[0],"a":[1,30,52,118,129,136],"derivative":[2],"of":[3,19,48,80,88,106,150,188,193,209,212,218,223,233,255,295],"the":[4,17,65,75,78,84,91,144,147,155,179,191,194,200,210,219,231,236,242,247,256,263,293],"heptazine":[5],"(tris-triazine)":[6],"molecule,":[7],"trianisole-heptazine":[8],"(TAHz),":[9],"was":[10,13,197],"synthesized":[11],"and":[12,108,115,133,168,290],"shown":[14,142],"to":[15,21,183,298],"catalyze":[16],"oxidation":[18,72,175,222],"water":[20,49,71,119,156,174],"hydroxyl":[22,170],"radicals":[23,171,182,225],"under":[24],"365":[25],"nm":[26],"LED":[27],"light":[28],"in":[29,57,70],"homogeneous":[31],"reaction":[32,67,196,240,265],"(E.":[33],"J.":[34,38],"Rabe":[35],"et":[36],"al.,":[37],"Phys.":[39],"Chem.":[40],"Lett":[41],".":[42],"2018,":[43],"9,":[44],"6257\u20136261).":[45],"The":[46,165,186,253],"possibility":[47],"photo-oxidation":[50],"with":[51,96,117,178],"precisely":[53],"defined":[54],"molecular":[55,296],"catalyst":[56],"neat":[58],"solvents":[59],"opens":[60],"new":[61],"perspectives":[62],"for":[63,103,146],"clarifying":[64],"fundamental":[66],"mechanisms":[68],"involved":[69],"photocatalysis.":[73],"In":[74,229],"present":[76],"work,":[77],"effects":[79],"chemical":[81],"substituents":[82,189,234],"on":[83,90,190,207,235],"three":[85,109],"CH":[86],"positions":[87],"Hz":[89,107,111],"photocatalytic":[92],"reactivity":[93],"were":[94],"explored":[95],"wave":[97],"function-based":[98],"ab":[99],"initio":[100],"electronic-structure":[101],"calculations":[102],"hydrogen-bonded":[104],"complexes":[105],"selected":[110],"derivatives":[112],"(TAHz,":[113],"trichloro-Hz,":[114],"tricyano-Hz)":[116],"molecule.":[120],"While":[121],"anisole":[122],"is":[123,128,135,141,158,266],"an":[124,151],"electron-donating":[125,162,270],"substituent,":[126],"Cl":[127],"weakly":[130],"electron-withdrawing":[131,138],"substituent":[132],"CN":[134],"strongly":[137],"substituent.":[139],"It":[140],"that":[143],"barrier":[145],"photoinduced":[148],"abstraction":[149],"H":[152,237],"atom":[153,238],"from":[154,241],"molecule":[157],"raised":[159],"(lowered)":[160],"by":[161,173,226,269],"(electron-withdrawing)":[163],"substituents.":[164,273],"highly":[166,299],"mobile":[167],"reactive":[169,300],"generated":[172],"can":[176],"recombine":[177],"reduced":[180,243],"chromophore":[181],"yield":[184],"photohydrates.":[185],"effect":[187,232],"thermodynamics":[192],"photohydration":[195],"computed.":[198],"Among":[199],"four":[201,275],"chromophores":[202,276],"studied,":[203],"TAHz":[204],"stands":[205],"out":[206],"account":[208],"metastability":[211],"its":[213],"photohydrate,":[214],"which":[215,245,261],"suggests":[216],"self-healing":[217],"photocatalyst":[220],"after":[221],"TAHzH":[224],"OH":[227],"radicals.":[228],"addition,":[230],"photodetachment":[239,264],"chromophores,":[244],"closes":[246],"catalytic":[248],"cycle,":[249],"has":[250],"been":[251],"investigated.":[252],"energy":[254],"repulsive":[257],"2":[258],"\u03c0\u03c3*":[259],"state,":[260],"drives":[262],"lowered":[267],"(raised)":[268],"(electron":[271],"withdrawing)":[272],"All":[274],"exhibit":[277],"inverted":[278],"S":[279],"1":[280,282],"/T":[281],"gaps.":[283],"This":[284],"feature":[285],"eliminates":[286],"long-lived":[287],"triplet":[288],"states":[289],"thus":[291],"avoids":[292],"activation":[294],"oxygen":[297],"singlet":[301],"oxygen.":[302]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":3}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2020-04-24T00:00:00"}