{"id":"https://openalex.org/W1968095752","doi":"https://doi.org/10.1063/1.1286418","title":"Density functional study of intramolecular ferromagnetic interaction through m -phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations","display_name":"Density functional study of intramolecular ferromagnetic interaction through m -phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations","publication_year":2000,"publication_date":"2000-09-08","ids":{"openalex":"https://openalex.org/W1968095752","doi":"https://doi.org/10.1063/1.1286418","mag":"1968095752"},"language":"en","primary_location":{"id":"doi:10.1063/1.1286418","doi":"https://doi.org/10.1063/1.1286418","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1286418","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical 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/A5070417505","display_name":"Masaki Mitani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Masaki Mitani","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan","institution_ids":["https://openalex.org/I98285908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051158483","display_name":"Hiroki Mori","orcid":"https://orcid.org/0000-0002-9914-3022","observed_orcids":["https://orcid.org/0000-0002-9914-3022"]},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroki Mori","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan","institution_ids":["https://openalex.org/I98285908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056515301","display_name":"Yu Takano","orcid":"https://orcid.org/0000-0002-4165-8672","observed_orcids":["https://orcid.org/0000-0002-4165-8672"]},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yu Takano","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan","institution_ids":["https://openalex.org/I98285908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107466049","display_name":"Daisuke Yamaki","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Daisuke Yamaki","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan","institution_ids":["https://openalex.org/I98285908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111804017","display_name":"Yasunori Yoshioka","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yasunori Yoshioka","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan","institution_ids":["https://openalex.org/I98285908"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026241741","display_name":"Kizashi Yamaguchi","orcid":"https://orcid.org/0000-0002-4411-7425","observed_orcids":["https://orcid.org/0000-0002-4411-7425"]},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kizashi Yamaguchi","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka\u2009560-0043, Japan","institution_ids":["https://openalex.org/I98285908"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I98285908"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":5.9702,"has_fulltext":false,"cited_by_count":109,"citation_normalized_percentile":{"value":0.97118632,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"113","issue":"10","first_page":"4035","last_page":"4051"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10612","display_name":"Magnetism in coordination complexes","score":0.5942000150680542,"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/T10612","display_name":"Magnetism in coordination complexes","score":0.5942000150680542,"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/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.3472000062465668,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.025800000876188278,"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/organic-radicals","display_name":"organic radicals","score":0.796999990940094},{"id":"https://openalex.org/keywords/polyradicals","display_name":"polyradicals","score":0.8330000042915344},{"id":"https://openalex.org/keywords/high-spin-ground-state","display_name":"high-spin ground state","score":0.7049999833106995},{"id":"https://openalex.org/keywords/organic-ferromagnets","display_name":"organic ferromagnets","score":0.8259999752044678},{"id":"https://openalex.org/keywords/magnetic-polymers","display_name":"magnetic polymers","score":0.9279999732971191},{"id":"https://openalex.org/keywords/conformation","display_name":"conformation","score":0.40299999713897705}],"concepts":[{"id":"https://openalex.org/C2776026683","wikidata":"https://www.wikidata.org/wiki/Q43342","display_name":"Phenylene","level":3,"score":0.7558757066726685},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6195812225341797},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.555286169052124},{"id":"https://openalex.org/C82217956","wikidata":"https://www.wikidata.org/wiki/Q184207","display_name":"Ferromagnetism","level":2,"score":0.5099843740463257},{"id":"https://openalex.org/C55637122","wikidata":"https://www.wikidata.org/wiki/Q903923","display_name":"Dendrimer","level":2,"score":0.47644904255867004},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.4492350220680237},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4482349753379822},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4464593529701233},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4453490972518921},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4274919629096985},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.32952719926834106},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.28363490104675293},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.26336583495140076},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19068869948387146},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.1661454439163208},{"id":"https://openalex.org/C188027245","wikidata":"https://www.wikidata.org/wiki/Q750446","display_name":"Polymer chemistry","level":1,"score":0.15762388706207275},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09671473503112793},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.062023818492889404}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1063/1.1286418","doi":"https://doi.org/10.1063/1.1286418","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1286418","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":89,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W438259414","https://openalex.org/W560933868","https://openalex.org/W566546129","https://openalex.org/W577246170","https://openalex.org/W641719717","https://openalex.org/W644688143","https://openalex.org/W1155152291","https://openalex.org/W1505697113","https://openalex.org/W1511277971","https://openalex.org/W1550061415","https://openalex.org/W1921397921","https://openalex.org/W1963563561","https://openalex.org/W1964678037","https://openalex.org/W1967934605","https://openalex.org/W1970843719","https://openalex.org/W1971727166","https://openalex.org/W1975646186","https://openalex.org/W1979965731","https://openalex.org/W1981124024","https://openalex.org/W1981368803","https://openalex.org/W1983774293","https://openalex.org/W1986473489","https://openalex.org/W1988772228","https://openalex.org/W1993626655","https://openalex.org/W1995074232","https://openalex.org/W1995614805","https://openalex.org/W1998125211","https://openalex.org/W2001215325","https://openalex.org/W2002903271","https://openalex.org/W2003523285","https://openalex.org/W2007189856","https://openalex.org/W2007821371","https://openalex.org/W2009775600","https://openalex.org/W2009867601","https://openalex.org/W2009926949","https://openalex.org/W2011587121","https://openalex.org/W2016806403","https://openalex.org/W2019587922","https://openalex.org/W2023271753","https://openalex.org/W2028553703","https://openalex.org/W2030687437","https://openalex.org/W2032302022","https://openalex.org/W2038533471","https://openalex.org/W2041008235","https://openalex.org/W2045462952","https://openalex.org/W2046412723","https://openalex.org/W2046800708","https://openalex.org/W2047602697","https://openalex.org/W2047685011","https://openalex.org/W2048204014","https://openalex.org/W2048978109","https://openalex.org/W2049079467","https://openalex.org/W2052637367","https://openalex.org/W2053519017","https://openalex.org/W2054704030","https://openalex.org/W2058363175","https://openalex.org/W2060282446","https://openalex.org/W2061487555","https://openalex.org/W2066997522","https://openalex.org/W2069283101","https://openalex.org/W2069669511","https://openalex.org/W2073152835","https://openalex.org/W2078849318","https://openalex.org/W2079375920","https://openalex.org/W2083853301","https://openalex.org/W2083906750","https://openalex.org/W2084263635","https://openalex.org/W2086957099","https://openalex.org/W2088596380","https://openalex.org/W2090135568","https://openalex.org/W2093077889","https://openalex.org/W2094104190","https://openalex.org/W2094642658","https://openalex.org/W2097206279","https://openalex.org/W2103370832","https://openalex.org/W2115611983","https://openalex.org/W2124735776","https://openalex.org/W2143981217","https://openalex.org/W2148004835","https://openalex.org/W2161438618","https://openalex.org/W2230728100","https://openalex.org/W2319586539","https://openalex.org/W2951268376","https://openalex.org/W2951962167","https://openalex.org/W4231410391","https://openalex.org/W4237678612","https://openalex.org/W4242183757","https://openalex.org/W4242538166"],"related_works":["https://openalex.org/W2088558651","https://openalex.org/W1969906188","https://openalex.org/W1992497767","https://openalex.org/W2043807657","https://openalex.org/W2360717485","https://openalex.org/W2138706970","https://openalex.org/W2094260915","https://openalex.org/W2120760299","https://openalex.org/W2055440634","https://openalex.org/W2007189856"],"abstract_inverted_index":{"Polyradicals":[0],"comprised":[1],"of":[2,12,80,115,121,135,178,193,245,247,251,263,269],"m-phenylene-bridged":[3,215],"organic":[4,13,55,125,282],"radicals":[5],"are":[6,19,39,161,187,205,258,271],"well":[7],"known":[8],"as":[9,207],"building":[10],"blocks":[11],"ferromagnets,":[14],"in":[15,28,102,170,190,274],"which":[16,186],"radical":[17,37,68,141],"groups":[18],"connected":[20],"with":[21,60,124,140,146,201],"each":[22],"other":[23],"at":[24],"the":[25,29,33,43,61,103,113,154,212,223],"meta":[26],"position":[27],"benzene":[30],"ring,":[31],"and":[32,58,84,118,131,143,157,167,182,266],"parallel-spin":[34],"configurations":[35,229],"between":[36,153],"sites":[38],"more":[40],"stabilized":[41],"than":[42],"antiparallel":[44],"ones.":[45],"Topological":[46],"rules":[47],"for":[48,176,249,280],"spin":[49,82,155,158,180],"alignments":[50],"enable":[51],"us":[52],"to":[53,111,172,233,260,276],"design":[54,262],"high-spin":[56,208,253,264,281],"dendrimers":[57,83,117,265],"polymers":[59,86,119],"ferromagnetic":[62,116],"ground":[63,225],"states":[64,156,226],"by":[65,163,211,219],"linking":[66],"various":[67],"species":[69,217],"through":[70],"an":[71,147,202,242],"m-phenylene":[72,122,137,203],"unit.":[73],"However,":[74],"no":[75],"systematic":[76],"ab":[77],"initio":[78,238],"treatment":[79],"such":[81],"magnetic":[85,184],"has":[87],"been":[88,99],"reported":[89],"until":[90],"now,":[91],"though":[92],"experimental":[93,278],"studies":[94],"on":[95],"these":[96],"materials":[97],"have":[98,222],"performed":[100],"extensively":[101],"past":[104],"ten":[105],"years.":[106],"As":[107],"a":[108],"first":[109],"step":[110],"examine":[112],"possibilities":[114],"constructed":[120],"units":[123,139],"radicals,":[126],"we":[127],"report":[128],"density":[129,159],"functional":[130],"molecular":[132,261],"orbital":[133],"calculations":[134,169],"six":[136],"biradical":[138],"substituents":[142],"polycarbenes":[144],"linked":[145],"m-phenylene-type":[148],"network.":[149],"The":[150,255],"relative":[151],"stability":[152],"population":[160],"estimated":[162],"BLYP":[164],"or":[165],"B3LYP":[166],"Hartree\u2013Fock":[168],"order":[171],"clarify":[173],"their":[174,252],"utility":[175],"constructions":[177],"large":[179],"denderimers":[181],"periodic":[183],"polymers,":[185],"final":[188],"targets":[189],"this":[191],"series":[192],"papers.":[194],"It":[195],"is":[196],"shown":[197],"that":[198],"neutral":[199],"polyradicals":[200,248],"bridge":[204],"predicted":[206],"ground-state":[209],"molecules":[210],"computations,":[213],"while":[214],"ion-radical":[216],"formed":[218],"doping":[220],"may":[221],"low-spin":[224,235],"if":[227],"zwitterionic":[228],"play":[230],"significant":[231],"roles":[232],"stabilize":[234],"states.":[236,254],"Ab":[237],"computations":[239],"also":[240,272],"show":[241],"important":[243],"role":[244],"conformations":[246],"stabilization":[250],"computational":[256],"results":[257,279],"applied":[259],"polymers.":[267],"Implications":[268],"them":[270],"discussed":[273],"relation":[275],"recent":[277],"molecules.":[283]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":6}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}