{"id":"https://openalex.org/W2084252896","doi":"https://doi.org/10.1002/(sici)1096-987x(200006)21:8<675::aid-jcc7>3.0.co;2-e","title":"Quantum mechanical study of regioselectivity of radical additions to substituted olefins","display_name":"Quantum mechanical study of regioselectivity of radical additions to substituted olefins","publication_year":2000,"publication_date":"2000-06-01","ids":{"openalex":"https://openalex.org/W2084252896","doi":"https://doi.org/10.1002/(sici)1096-987x(200006)21:8<675::aid-jcc7>3.0.co;2-e","mag":"2084252896"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(200006)21:8<675::aid-jcc7>3.0.co;2-e","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(200006)21:8<675::aid-jcc7>3.0.co;2-e","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","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/A5111691397","display_name":"Roger Arnaud","orcid":null},"institutions":[{"id":"https://openalex.org/I177483745","display_name":"Universit\u00e9 Joseph Fourier","ror":"https://ror.org/02aj0kh94","country_code":"FR","type":"education","lineage":["https://openalex.org/I177483745"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Roger Arnaud","raw_affiliation_strings":["Laboratoire d'Etudes Dynamiques et Structurales de la Se\u0301lectivite\u0301, Universite\u0301 Joseph Fourier, 301 Avenue de la Chimie, BP 53X, F-38041 Grenoble Cedex, France","Laboratoire d'Etudes Dynamiques et Structurales de la S\u00e9lectivit\u00e9, Universit\u00e9 Joseph Fourier, 301 Avenue de la Chimie, BP 53X, F\u201038041 Grenoble Cedex, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire d'Etudes Dynamiques et Structurales de la Se\u0301lectivite\u0301, Universite\u0301 Joseph Fourier, 301 Avenue de la Chimie, BP 53X, F-38041 Grenoble Cedex, France","institution_ids":["https://openalex.org/I177483745"]},{"raw_affiliation_string":"Laboratoire d'Etudes Dynamiques et Structurales de la S\u00e9lectivit\u00e9, Universit\u00e9 Joseph Fourier, 301 Avenue de la Chimie, BP 53X, F\u201038041 Grenoble Cedex, France","institution_ids":["https://openalex.org/I177483745"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077618453","display_name":"Valentina Vetere","orcid":null},"institutions":[{"id":"https://openalex.org/I71267560","display_name":"University of Naples Federico II","ror":"https://ror.org/05290cv24","country_code":"IT","type":"education","lineage":["https://openalex.org/I71267560"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Valentina Vetere","raw_affiliation_strings":["Dipartimento di Chimica, Universita\u0300 Federico II, Via Mezzocannone 4, I-80134 Napoli, Italy","Dipartimento di Chimica, Universit\u00e0 Federico II, Via Mezzocannone 4, I\u201080134 Napoli, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universita\u0300 Federico II, Via Mezzocannone 4, I-80134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]},{"raw_affiliation_string":"Dipartimento di Chimica, Universit\u00e0 Federico II, Via Mezzocannone 4, I\u201080134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083221636","display_name":"Vincenzo Barone","orcid":"https://orcid.org/0000-0001-6420-4107"},"institutions":[{"id":"https://openalex.org/I71267560","display_name":"University of Naples Federico II","ror":"https://ror.org/05290cv24","country_code":"IT","type":"education","lineage":["https://openalex.org/I71267560"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Vincenzo Barone","raw_affiliation_strings":["Dipartimento di Chimica, Universita\u0300 Federico II, Via Mezzocannone 4, I-80134 Napoli, Italy","Dipartimento di Chimica, Universit\u00e0 Federico II, Via Mezzocannone 4, I\u201080134 Napoli, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universita\u0300 Federico II, Via Mezzocannone 4, I-80134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]},{"raw_affiliation_string":"Dipartimento di Chimica, Universit\u00e0 Federico II, Via Mezzocannone 4, I\u201080134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083221636"],"corresponding_institution_ids":["https://openalex.org/I71267560"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.2487,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.56012666,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"21","issue":"8","first_page":"675","last_page":"691"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994999766349792,"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":0.9994999766349792,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9988999962806702,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9968000054359436,"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","display_name":"Radical","score":0.8064663410186768},{"id":"https://openalex.org/keywords/regioselectivity","display_name":"Regioselectivity","score":0.6953376531600952},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6602487564086914},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.6536442041397095},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6315665245056152},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.5920685529708862},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5582860708236694},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.5363736152648926},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.48342740535736084},{"id":"https://openalex.org/keywords/point","display_name":"Point (geometry)","score":0.4617566764354706},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4345053434371948},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.24206265807151794},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.22103574872016907},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2181990146636963},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2151622772216797},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17942243814468384},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17396965622901917},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.15349921584129333},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.1531173288822174},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.09390056133270264},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.09316480159759521}],"concepts":[{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.8064663410186768},{"id":"https://openalex.org/C59759590","wikidata":"https://www.wikidata.org/wiki/Q2275927","display_name":"Regioselectivity","level":3,"score":0.6953376531600952},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6602487564086914},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.6536442041397095},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6315665245056152},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5920685529708862},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5582860708236694},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.5363736152648926},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.48342740535736084},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.4617566764354706},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4345053434371948},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.24206265807151794},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.22103574872016907},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2181990146636963},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2151622772216797},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17942243814468384},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17396965622901917},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.15349921584129333},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.1531173288822174},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.09390056133270264},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.09316480159759521}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(200006)21:8<675::aid-jcc7>3.0.co;2-e","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(200006)21:8<675::aid-jcc7>3.0.co;2-e","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W104305982","https://openalex.org/W430399410","https://openalex.org/W615666651","https://openalex.org/W1501283731","https://openalex.org/W1597773817","https://openalex.org/W1965936818","https://openalex.org/W1966129170","https://openalex.org/W1969169061","https://openalex.org/W1979338414","https://openalex.org/W1979807564","https://openalex.org/W1987258691","https://openalex.org/W1990832500","https://openalex.org/W1992127563","https://openalex.org/W1993718783","https://openalex.org/W2013683881","https://openalex.org/W2016001105","https://openalex.org/W2018876486","https://openalex.org/W2023271753","https://openalex.org/W2026473334","https://openalex.org/W2033116763","https://openalex.org/W2038767330","https://openalex.org/W2043031795","https://openalex.org/W2043708333","https://openalex.org/W2046067166","https://openalex.org/W2049112509","https://openalex.org/W2054913390","https://openalex.org/W2057119195","https://openalex.org/W2057179371","https://openalex.org/W2058115107","https://openalex.org/W2060996882","https://openalex.org/W2071202485","https://openalex.org/W2071809359","https://openalex.org/W2079458939","https://openalex.org/W2081482983","https://openalex.org/W2090504201","https://openalex.org/W2143981217","https://openalex.org/W2150958087","https://openalex.org/W2152306218","https://openalex.org/W2296865058","https://openalex.org/W2331727781","https://openalex.org/W2920192162","https://openalex.org/W4235638947","https://openalex.org/W4285719527","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W2953245046","https://openalex.org/W2059203659","https://openalex.org/W2042011280","https://openalex.org/W2951539138","https://openalex.org/W4386251456","https://openalex.org/W2152907606","https://openalex.org/W2949712398","https://openalex.org/W2069379715","https://openalex.org/W2063997913","https://openalex.org/W2609682104"],"abstract_inverted_index":{"Regiochemical":[0],"trends":[1,37],"in":[2,121],"the":[3,72,89,113,123],"addition":[4],"of":[5,29,65,71,76,103,108,116,126],"free":[6],"radicals":[7],"to":[8,21],"substituted":[9],"olefins":[10],"are":[11,52],"investigated":[12],"by":[13,54,79],"different":[14],"quantum":[15],"chemical":[16,101],"approaches":[17],"with":[18],"special":[19],"reference":[20],"oxygen":[22],"centered":[23,128],"radicals.":[24,129],"From":[25,98],"a":[26,87,99,105],"methodological":[27],"point":[28,56,102],"view,":[30,104],"density":[31,60],"functional":[32,61],"methods":[33,81],"provide":[34],"correct":[35],"general":[36],"but":[38],"they":[39],"do":[40],"not":[41],"reach":[42],"quantitative":[43],"accuracy,":[44],"especially":[45],"for":[46],"intermediate":[47],"complexes.":[48],"More":[49],"reliable":[50],"results":[51,110],"obtained":[53],"single":[55],"post-Hartree\u2013Fock":[57],"computations":[58,67],"at":[59],"geometries.":[62],"A":[63],"number":[64],"test":[66],"show":[68],"that":[69],"reoptimization":[70],"geometry":[73],"and":[74,118],"computation":[75],"vibrational":[77],"frequencies":[78],"correlated":[80],"can":[82],"be":[83],"safely":[84],"avoided.":[85],"As":[86],"consequence,":[88],"overall":[90],"computational":[91,109],"approach":[92],"has":[93],"very":[94],"reasonable":[95],"computer":[96],"costs.":[97],"more":[100],"careful":[106],"analysis":[107],"points":[111],"out":[112],"significant":[114],"role":[115],"anomeric":[117],"polar":[119],"effects":[120],"tuning":[122],"common":[124],"filicity":[125],"carbon":[127],"\u00a9":[130],"2000":[131,142],"John":[132],"Wiley":[133],"&":[134],"Sons,":[135],"Inc.":[136],"J":[137],"Comput":[138],"Chem":[139],"21:":[140],"675\u2013691,":[141]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}