{"id":"https://openalex.org/W1978820587","doi":"https://doi.org/10.1039/p29740000518","title":"ab initio Molecular orbital investigations of free radicals. Part I. Structure and reactivity of the \u2018open-chain\u2019 C 3 H 3 radical","display_name":"ab initio Molecular orbital investigations of free radicals. Part I. Structure and reactivity of the \u2018open-chain\u2019 C 3 H 3 radical","publication_year":1974,"publication_date":"1974-01-01","ids":{"openalex":"https://openalex.org/W1978820587","doi":"https://doi.org/10.1039/p29740000518","mag":"1978820587"},"language":"en","primary_location":{"id":"doi:10.1039/p29740000518","doi":"https://doi.org/10.1039/p29740000518","is_oa":false,"landing_page_url":"https://doi.org/10.1039/p29740000518","pdf_url":null,"source":{"id":"https://openalex.org/S4210187049","display_name":"Journal of the Chemical Society Perkin Transactions 2","issn_l":"0300-9580","issn":["0300-9580","1364-5471","1472-779X","2050-8239"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J. Chem. Soc., Perkin Trans. 2","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/A5036170744","display_name":"Fernando Bernardi","orcid":"https://orcid.org/0000-0003-1267-0020","observed_orcids":["https://orcid.org/0000-0003-1267-0020"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Fernando Bernardi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113598598","display_name":"Carlo Maurizio Camaggi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Carlo Maurizio Camaggi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5112444942","display_name":"Marcello Tiecco","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Marcello Tiecco","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.3045,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.5135674,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":"5","first_page":"518","last_page":"520"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9380000233650208,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9380000233650208,"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/T13253","display_name":"Photolysis and Reactive Intermediates","score":0.05130000039935112,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.003800000064074993,"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/radical-structure","display_name":"radical structure","score":0.8539999723434448},{"id":"https://openalex.org/keywords/radical-reactivity","display_name":"radical reactivity","score":0.8899999856948853},{"id":"https://openalex.org/keywords/spin-density-distribution","display_name":"spin density distribution","score":0.8759999871253967},{"id":"https://openalex.org/keywords/pi-electron-delocalization","display_name":"\u03c0-electron delocalization","score":0.7129999995231628},{"id":"https://openalex.org/keywords/molecular-geometry-optimization","display_name":"molecular geometry optimization","score":0.4169999957084656},{"id":"https://openalex.org/keywords/free-radicals","display_name":"free radicals","score":0.5109999775886536}],"concepts":[{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.8392021656036377},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8171466588973999},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.7547190189361572},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7201122641563416},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5634945631027222},{"id":"https://openalex.org/C199185054","wikidata":"https://www.wikidata.org/wiki/Q552299","display_name":"Chain (unit)","level":2,"score":0.5459604859352112},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.524296224117279},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4950050711631775},{"id":"https://openalex.org/C3018272316","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Spin density","level":2,"score":0.420097678899765},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4198518991470337},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.34799790382385254},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10522085428237915},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08507344126701355},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.049457669258117676},{"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/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1039/p29740000518","doi":"https://doi.org/10.1039/p29740000518","is_oa":false,"landing_page_url":"https://doi.org/10.1039/p29740000518","pdf_url":null,"source":{"id":"https://openalex.org/S4210187049","display_name":"Journal of the Chemical Society Perkin Transactions 2","issn_l":"0300-9580","issn":["0300-9580","1364-5471","1472-779X","2050-8239"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J. Chem. Soc., Perkin Trans. 2","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":0,"referenced_works":[],"related_works":["https://openalex.org/W4233723605","https://openalex.org/W2074777519","https://openalex.org/W2586239256","https://openalex.org/W1901358158","https://openalex.org/W2064081445","https://openalex.org/W3151206501","https://openalex.org/W1984423574","https://openalex.org/W2033959510","https://openalex.org/W2093083463","https://openalex.org/W1519300125"],"abstract_inverted_index":{"An":[0],"ab":[1],"initio":[2],"MO":[3],"approach":[4],"has":[5,38],"been":[6,39],"used":[7],"to":[8],"study":[9],"the":[10,13,42,45,51],"structure":[11],"of":[12,25,35,44,50],"open-chain":[14],"radical":[15,24,37],"C3H3.":[16],"The":[17,33],"results":[18],"show":[19],"that":[20],"only":[21],"one":[22],"stable":[23],"this":[26,36],"type":[27],"exists,":[28],"a":[29],"\u03c0-delocalised":[30],"propargylic":[31],"structure.":[32],"reactivity":[34],"examined":[40],"on":[41],"basis":[43],"calculated":[46],"optimum":[47],"geometry":[48],"and":[49],"spin":[52],"density":[53],"distribution.":[54]},"counts_by_year":[],"updated_date":"2026-10-27T15:51:10.671819","created_date":"2016-06-24T00:00:00"}