{"id":"https://openalex.org/W2026175751","doi":"https://doi.org/10.1016/j.comptc.2014.12.005","title":"Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals","display_name":"Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals","publication_year":2014,"publication_date":"2014-12-11","ids":{"openalex":"https://openalex.org/W2026175751","doi":"https://doi.org/10.1016/j.comptc.2014.12.005","mag":"2026175751"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2014.12.005","doi":"https://doi.org/10.1016/j.comptc.2014.12.005","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2014.12.005","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","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/A5055830065","display_name":"Natanael de Sousa Sousa","orcid":"https://orcid.org/0009-0002-5913-4735","observed_orcids":["https://orcid.org/0009-0002-5913-4735"]},"institutions":[{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Natanael de Sousa Sousa","raw_affiliation_strings":["Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018899053","display_name":"Roberto Batista de Lima","orcid":"https://orcid.org/0000-0003-4447-3101","observed_orcids":["https://orcid.org/0000-0003-4447-3101"]},"institutions":[{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Roberto Batista de Lima","raw_affiliation_strings":["Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015697689","display_name":"Adilson Lu\u00eds Pereira Silva","orcid":"https://orcid.org/0000-0002-8824-9980","observed_orcids":["https://orcid.org/0000-0002-8824-9980"]},"institutions":[{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Adilson Lu\u00eds Pereira Silva","raw_affiliation_strings":["Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069649946","display_name":"Auro Atsushi Tanaka","orcid":"https://orcid.org/0000-0003-4386-4071","observed_orcids":["https://orcid.org/0000-0003-4386-4071","https://orcid.org/0000-0002-0432-602X"]},"institutions":[{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Auro Atsushi Tanaka","raw_affiliation_strings":["Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063908281","display_name":"Alb\u00e9rico B. F. da Silva","orcid":"https://orcid.org/0000-0003-2337-1042","observed_orcids":["https://orcid.org/0000-0003-2337-1042"]},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]},{"id":"https://openalex.org/I4405263178","display_name":"Instituto de Qu\u00edmica de S\u00e3o Carlos","ror":"https://ror.org/03kh8rv18","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374","https://openalex.org/I4405263178"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Alb\u00e9rico Borges Ferreira da Silva","raw_affiliation_strings":["Instituto de Qu\u00edmica de S\u00e3o Carlos, Universidade S\u00e3o Paulo, CP 780, 13560-970 S\u00e3o Carlos, SP, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica de S\u00e3o Carlos, Universidade S\u00e3o Paulo, CP 780, 13560-970 S\u00e3o Carlos, SP, Brazil","institution_ids":["https://openalex.org/I17974374","https://openalex.org/I4405263178"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068283947","display_name":"Jaldyr de Jesus Gomes Varela J\u00fanior","orcid":"https://orcid.org/0000-0001-8926-2696","observed_orcids":["https://orcid.org/0000-0001-8926-2696"]},"institutions":[{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Jaldyr de Jesus Gomes Varela","raw_affiliation_strings":["Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5068283947"],"corresponding_institution_ids":["https://openalex.org/I47327664"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":1.3571,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.77568643,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"1054","issue":null,"first_page":"93","last_page":"99"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.21130000054836273,"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/T11298","display_name":"Synthesis and Properties of Aromatic Compounds","score":0.21130000054836273,"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":0.20829999446868896,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.18520000576972961,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/dibenzotetraaza-14-annulene","display_name":"dibenzotetraaza[14]annulene","score":0.9929999709129333},{"id":"https://openalex.org/keywords/transition-metal-complexes","display_name":"transition metal complexes","score":0.7620000243186951},{"id":"https://openalex.org/keywords/3d-transition-metals","display_name":"3d transition metals","score":0.8889999985694885},{"id":"https://openalex.org/keywords/spin-states","display_name":"spin states","score":0.6140000224113464},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.878000020980835},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.9369999766349792},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"interaction energy","score":0.9290000200271606},{"id":"https://openalex.org/keywords/irving-williams-series","display_name":"Irving-Williams series","score":0.8899999856948853},{"id":"https://openalex.org/keywords/metal-reactivity","display_name":"metal reactivity","score":0.49900001287460327},{"id":"https://openalex.org/keywords/nickel-complexes","display_name":"nickel complexes","score":0.41499999165534973},{"id":"https://openalex.org/keywords/tetraazamacrocycles","display_name":"tetraazamacrocycles","score":0.4729999899864197}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9087581634521484},{"id":"https://openalex.org/C20362734","wikidata":"https://www.wikidata.org/wiki/Q425083","display_name":"Annulene","level":2,"score":0.7670071125030518},{"id":"https://openalex.org/C14158195","wikidata":"https://www.wikidata.org/wiki/Q899637","display_name":"HOMO/LUMO","level":3,"score":0.6606266498565674},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.6239219307899475},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.5544765591621399},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5451809763908386},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5252603888511658},{"id":"https://openalex.org/C504270822","wikidata":"https://www.wikidata.org/wiki/Q744","display_name":"Nickel","level":2,"score":0.5131421685218811},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.49696066975593567},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4940107464790344},{"id":"https://openalex.org/C35325081","wikidata":"https://www.wikidata.org/wiki/Q7577416","display_name":"Spin states","level":2,"score":0.4775984287261963},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.47038498520851135},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.45946216583251953},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.44445905089378357},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.4312340021133423},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.42650026082992554},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.42519986629486084},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.36247318983078003},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.27685680985450745},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2659704089164734},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.19725987315177917},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.08551043272018433},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.comptc.2014.12.005","doi":"https://doi.org/10.1016/j.comptc.2014.12.005","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2014.12.005","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W260493833","https://openalex.org/W1576001702","https://openalex.org/W1897085524","https://openalex.org/W1904242128","https://openalex.org/W1914513853","https://openalex.org/W1966612263","https://openalex.org/W1968489004","https://openalex.org/W1973901265","https://openalex.org/W1981293494","https://openalex.org/W1984803391","https://openalex.org/W1986286645","https://openalex.org/W1986696172","https://openalex.org/W1987650384","https://openalex.org/W1990167488","https://openalex.org/W2008708918","https://openalex.org/W2016982578","https://openalex.org/W2017516584","https://openalex.org/W2017980572","https://openalex.org/W2023271753","https://openalex.org/W2025141770","https://openalex.org/W2029005652","https://openalex.org/W2034719113","https://openalex.org/W2043633458","https://openalex.org/W2048761287","https://openalex.org/W2050486783","https://openalex.org/W2056932309","https://openalex.org/W2060113126","https://openalex.org/W2062311841","https://openalex.org/W2064228787","https://openalex.org/W2067491528","https://openalex.org/W2068559689","https://openalex.org/W2068617439","https://openalex.org/W2072892830","https://openalex.org/W2076169647","https://openalex.org/W2079794007","https://openalex.org/W2080718857","https://openalex.org/W2081272077","https://openalex.org/W2085581398","https://openalex.org/W2086957099","https://openalex.org/W2087591568","https://openalex.org/W2090728651","https://openalex.org/W2099014106","https://openalex.org/W2121804703","https://openalex.org/W2129579634","https://openalex.org/W2143981217","https://openalex.org/W2148597367","https://openalex.org/W2156487646","https://openalex.org/W2159332589","https://openalex.org/W2317586054","https://openalex.org/W2322521781","https://openalex.org/W2330809687","https://openalex.org/W2949652844","https://openalex.org/W2949887279","https://openalex.org/W2953347266","https://openalex.org/W3004417437","https://openalex.org/W3022602249"],"related_works":["https://openalex.org/W2294360202","https://openalex.org/W7034068794","https://openalex.org/W2393117944","https://openalex.org/W2047125075","https://openalex.org/W2587211430","https://openalex.org/W2076169647","https://openalex.org/W2027697730","https://openalex.org/W2077420337","https://openalex.org/W2043633458","https://openalex.org/W2048022149"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}
