{"id":"https://openalex.org/W2170701181","doi":"https://doi.org/10.1002/qua.20480","title":"Modeling the free radical polymerization of acrylates","display_name":"Modeling the free radical polymerization of acrylates","publication_year":2005,"publication_date":"2005-01-01","ids":{"openalex":"https://openalex.org/W2170701181","doi":"https://doi.org/10.1002/qua.20480","mag":"2170701181"},"language":"en","primary_location":{"id":"doi:10.1002/qua.20480","doi":"https://doi.org/10.1002/qua.20480","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.20480","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"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/A5051379817","display_name":"Hakan G\u00fcnaydin","orcid":"https://orcid.org/0000-0003-1093-2787","observed_orcids":["https://orcid.org/0000-0003-1093-2787"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Hakan G\u00fcnaydin","raw_affiliation_strings":["Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]},{"raw_affiliation_string":"Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078172043","display_name":"Seyhan Salman","orcid":"https://orcid.org/0000-0002-6124-3706","observed_orcids":["https://orcid.org/0000-0002-6124-3706"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Seyhan Salman","raw_affiliation_strings":["Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]},{"raw_affiliation_string":"Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046882750","display_name":"Nurcan \u015e. T\u00fcz\u00fcn","orcid":"https://orcid.org/0000-0001-5225-3876","observed_orcids":["https://orcid.org/0000-0001-5225-3876"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Nurcan \u015eenyurt T\u00fcz\u00fcn","raw_affiliation_strings":["Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]},{"raw_affiliation_string":"Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040236537","display_name":"Duygu Avci","orcid":"https://orcid.org/0000-0002-9927-0291","observed_orcids":["https://orcid.org/0000-0002-9927-0291"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Duygu Avci","raw_affiliation_strings":["Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]},{"raw_affiliation_string":"Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066360588","display_name":"Vi\u0307ktorya Avi\u0307yente","orcid":"https://orcid.org/0000-0001-9430-4096","observed_orcids":["https://orcid.org/0000-0001-9430-4096"]},"institutions":[{"id":"https://openalex.org/I4405392","display_name":"Bo\u011fazi\u00e7i University","ror":"https://ror.org/03z9tma90","country_code":"TR","type":"education","lineage":["https://openalex.org/I4405392"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Vi\u0307ktorya Avi\u0307yente","raw_affiliation_strings":["Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Bog\u0306azici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]},{"raw_affiliation_string":"Chemistry Department, Bo\u011fazici University, 34342 Istanbul, Turkey","institution_ids":["https://openalex.org/I4405392"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5066360588"],"corresponding_institution_ids":["https://openalex.org/I4405392"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.7973,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.69040398,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"103","issue":"2","first_page":"176","last_page":"189"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10405","display_name":"Advanced Polymer Synthesis and Characterization","score":0.9678000211715698,"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/T10405","display_name":"Advanced Polymer Synthesis and Characterization","score":0.9678000211715698,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.01080000028014183,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.007699999958276749,"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/free-radical-polymerization","display_name":"radical polymerization","score":0.9959999918937683},{"id":"https://openalex.org/keywords/acrylates","display_name":"acrylates","score":0.9760000109672546},{"id":"https://openalex.org/keywords/methyl-methacrylate","display_name":"methyl methacrylate","score":0.9829999804496765},{"id":"https://openalex.org/keywords/polymerization-rate","display_name":"polymerization rate","score":0.7950000166893005},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.6570000052452087},{"id":"https://openalex.org/keywords/substituent-effects","display_name":"substituent effects","score":0.5920000076293945},{"id":"https://openalex.org/keywords/quantum-chemical-calculations","display_name":"quantum chemical calculations","score":0.4560000002384186},{"id":"https://openalex.org/keywords/allyl-alcohol","display_name":"allyl alcohol","score":0.7870000004768372},{"id":"https://openalex.org/keywords/allyl-chloride","display_name":"allyl chloride","score":0.9440000057220459}],"concepts":[{"id":"https://openalex.org/C44228677","wikidata":"https://www.wikidata.org/wiki/Q181898","display_name":"Polymerization","level":3,"score":0.732991635799408},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7275491952896118},{"id":"https://openalex.org/C188027245","wikidata":"https://www.wikidata.org/wiki/Q750446","display_name":"Polymer chemistry","level":1,"score":0.666580319404602},{"id":"https://openalex.org/C2777935641","wikidata":"https://www.wikidata.org/wiki/Q382897","display_name":"Methyl methacrylate","level":4,"score":0.658234715461731},{"id":"https://openalex.org/C111998727","wikidata":"https://www.wikidata.org/wiki/Q2620998","display_name":"Radical polymerization","level":4,"score":0.656650960445404},{"id":"https://openalex.org/C2778372188","wikidata":"https://www.wikidata.org/wiki/Q342968","display_name":"Acrylonitrile","level":4,"score":0.6481025218963623},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.6270949840545654},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.5398892760276794},{"id":"https://openalex.org/C121120078","wikidata":"https://www.wikidata.org/wiki/Q3737603","display_name":"Chain transfer","level":5,"score":0.4412499666213989},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.4320610463619232},{"id":"https://openalex.org/C2779672685","wikidata":"https://www.wikidata.org/wiki/Q414553","display_name":"Allyl alcohol","level":3,"score":0.41103029251098633},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.21577969193458557},{"id":"https://openalex.org/C15920480","wikidata":"https://www.wikidata.org/wiki/Q421281","display_name":"Copolymer","level":3,"score":0.05587854981422424},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.05585882067680359}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/qua.20480","doi":"https://doi.org/10.1002/qua.20480","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.20480","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W617009719","https://openalex.org/W1966979571","https://openalex.org/W1970755119","https://openalex.org/W1973271084","https://openalex.org/W1981843858","https://openalex.org/W1985018962","https://openalex.org/W1992446976","https://openalex.org/W2000280614","https://openalex.org/W2003149086","https://openalex.org/W2003664221","https://openalex.org/W2003794136","https://openalex.org/W2004958010","https://openalex.org/W2010966510","https://openalex.org/W2014151637","https://openalex.org/W2019251040","https://openalex.org/W2022148297","https://openalex.org/W2022391656","https://openalex.org/W2025396755","https://openalex.org/W2025865976","https://openalex.org/W2028674253","https://openalex.org/W2030043139","https://openalex.org/W2031661210","https://openalex.org/W2035390299","https://openalex.org/W2049112509","https://openalex.org/W2051629664","https://openalex.org/W2053748252","https://openalex.org/W2060245817","https://openalex.org/W2063331353","https://openalex.org/W2068219658","https://openalex.org/W2069302240","https://openalex.org/W2078130660","https://openalex.org/W2082389576","https://openalex.org/W2082625575","https://openalex.org/W2085376942","https://openalex.org/W2087800475","https://openalex.org/W2097504123","https://openalex.org/W2102866064","https://openalex.org/W2110918326","https://openalex.org/W2119103934","https://openalex.org/W2127336290","https://openalex.org/W2143683420","https://openalex.org/W2149478176","https://openalex.org/W2155358697","https://openalex.org/W2227625385","https://openalex.org/W2331727781","https://openalex.org/W4233681489","https://openalex.org/W4249841422"],"related_works":["https://openalex.org/W1992620182","https://openalex.org/W2022442929","https://openalex.org/W2116932567","https://openalex.org/W1833954109","https://openalex.org/W4214680023","https://openalex.org/W2022148297","https://openalex.org/W2015027587","https://openalex.org/W7167480794","https://openalex.org/W4417420853","https://openalex.org/W2312695289"],"abstract_inverted_index":{"Abstract":[0],"Acrylates":[1],"have":[2,122,164,180],"gained":[3],"importance":[4],"because":[5],"of":[6,9,38,45,51,64,132,138,143],"their":[7,15],"ease":[8],"conversion":[10],"to":[11,60,81,93,127],"high\u2010molecular\u2010weight":[12,82],"polymers":[13,83],"and":[14,41,107,157,167,176],"broad":[16],"industrial":[17],"use.":[18],"Methyl":[19,66],"methacrylate":[20],"(MMA)":[21],"is":[22,58,91,99],"a":[23,52],"well\u2010known":[24],"monomer":[25,40],"for":[26,184],"free":[27,134],"radical":[28,135],"polymerization,":[29],"but":[30],"its":[31],"\u03b1\u2010methyl":[32],"substituent":[33],"restricts":[34],"the":[35,39,43,46,55,62,88,96,129,133],"chemical":[36],"modification":[37],"therefore":[42],"properties":[44],"resulting":[47],"polymer.":[48],"The":[49,140],"presence":[50],"heteroatom":[53],"in":[54,103,110,125],"methyl":[56,69,74,97],"group":[57,98],"known":[59,92],"increase":[61],"polymerizability":[63],"MMA.":[65,85],"\u03b1\u2010hydroxymethylacrylate":[67,105,113],"(MHMA),":[68],"\u03b1\u2010methoxymethylacrylate":[70],"(MC":[71],"1":[72,147,153,159],"MA),":[73],"\u03b1\u2010acetoxymethylacrylate":[75],"(MAcMA)":[76],"show":[77],"even":[78],"better":[79],"conversions":[80],"than":[84],"In":[86,115],"contrast,":[87],"polymerization":[89,136,141],"rate":[90],"decrease":[94],"as":[95,172],"replaced":[100],"by":[101],"ethyl":[102,104],"(EHMA)":[106],"t":[108,111],"\u2010butyl":[109,112],"(TBHMA).":[114],"this":[116],"study,":[117],"quantum":[118],"mechanical":[119],"tools":[120],"(B3LYP/6\u201031G*)":[121],"been":[123,165,182],"used":[124],"order":[126],"understand":[128],"mechanistic":[130],"behavior":[131],"reactions":[137],"acrylates.":[139],"rates":[142],"MMA,":[144],"MHMA,":[145],"MC":[146,152,158],"MA,":[148],"MAcMA,":[149],"EHMA,":[150],"TBHMA,":[151],"AN":[154],"(\u03b1\u2010methoxymethyl":[155,161],"acrylonitrile),":[156],"AA":[160],"acrylic":[162],"acid)":[163],"evaluated":[166],"rationalized.":[168],"Simple":[169],"monomers":[170],"such":[171],"allyl":[173,177],"alcohol":[174],"(AA)":[175],"chloride":[178],"(AC)":[179],"also":[181],"modeled":[183],"comparative":[185],"purposes.":[186],"\u00a9":[187],"2005":[188,196],"Wiley":[189],"Periodicals,":[190],"Inc.":[191],"Int":[192],"J":[193],"Quantum":[194],"Chem,":[195]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}
