{"id":"https://openalex.org/W7220405602","doi":"https://doi.org/10.1039/d6ra07752h","title":"Computational study of regio- and stereoselectivity in aza-diene cycloadditions with ethyl vinyl ether and methyl acrylate as ethylene derivatives","display_name":"Computational study of regio- and stereoselectivity in aza-diene cycloadditions with ethyl vinyl ether and methyl acrylate as ethylene derivatives","publication_year":2026,"publication_date":"2026-01-01","ids":{"openalex":"https://openalex.org/W7220405602","doi":"https://doi.org/10.1039/d6ra07752h","pmid":"https://pubmed.ncbi.nlm.nih.gov/42835972","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13636263"},"language":"en","primary_location":{"id":"doi:10.1039/d6ra07752h","doi":"https://doi.org/10.1039/d6ra07752h","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d6ra07752h","pdf_url":"https://pubs.rsc.org/ra/article-pdf/doi/10.1039/d6ra07752h/14820743/d6ra07752h.pdf","source":{"id":"https://openalex.org/S2481244646","display_name":"RSC Advances","issn_l":"2046-2069","issn":["2046-2069"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Advances","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://pubs.rsc.org/ra/article-pdf/doi/10.1039/d6ra07752h/14820743/d6ra07752h.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069759261","display_name":"Mohamed Chellegui","orcid":"https://orcid.org/0009-0004-7818-8573","observed_orcids":["https://orcid.org/0009-0004-7818-8573"]},"institutions":[{"id":"https://openalex.org/I142899784","display_name":"University of Sfax","ror":"https://ror.org/04d4sd432","country_code":"TN","type":"education","lineage":["https://openalex.org/I142899784"]},{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]},{"id":"https://openalex.org/I4391767807","display_name":"Namur Institute of Structured Matter","ror":"https://ror.org/05r75w747","country_code":"BE","type":"facility","lineage":["https://openalex.org/I149768937","https://openalex.org/I4391767807"]},{"id":"https://openalex.org/I4405252705","display_name":"Faculty of Sciences of Sfax","ror":"https://ror.org/01thp0k37","country_code":"TN","type":"education","lineage":["https://openalex.org/I142899784","https://openalex.org/I4405252705"]}],"countries":["BE","TN"],"is_corresponding":false,"raw_author_name":"Mohamed Chellegui","raw_affiliation_strings":["Laboratory of Organic Chemistry (LR17ES08), Faculty of Sciences, University of Sfax, Sfax, 3038, Tunisia","Namur Institute of Structured Matter, University of Namur, Rue de Bruxelles, 61, Namur, B-5000, Belgium"],"raw_orcid":"https://orcid.org/0009-0004-7818-8573","affiliations":[{"raw_affiliation_string":"Laboratory of Organic Chemistry (LR17ES08), Faculty of Sciences, University of Sfax, Sfax, 3038, Tunisia","institution_ids":["https://openalex.org/I142899784","https://openalex.org/I4405252705"]},{"raw_affiliation_string":"Namur Institute of Structured Matter, University of Namur, Rue de Bruxelles, 61, Namur, B-5000, Belgium","institution_ids":["https://openalex.org/I149768937","https://openalex.org/I4391767807"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082985961","display_name":"Lakhdar Benhamed","orcid":"https://orcid.org/0000-0001-8520-6187","observed_orcids":["https://orcid.org/0000-0001-8520-6187"]},"institutions":[{"id":"https://openalex.org/I233209018","display_name":"University of Abou Bekr Belka\u00efd","ror":"https://ror.org/00jsjm362","country_code":"DZ","type":"education","lineage":["https://openalex.org/I233209018"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Lakhdar Benhamed","raw_affiliation_strings":["Laboratory of Applied Thermodynamics and Molecular Modelling (LAT2M), Department of Chemistry, Faculty of Science, University of Tlemcen, PB 119, Tlemcen, 13000, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Applied Thermodynamics and Molecular Modelling (LAT2M), Department of Chemistry, Faculty of Science, University of Tlemcen, PB 119, Tlemcen, 13000, Algeria","institution_ids":["https://openalex.org/I233209018"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051192688","display_name":"Mohamed H. Mohamed","orcid":"https://orcid.org/0000-0002-8609-150X","observed_orcids":["https://orcid.org/0000-0002-8609-150X"]},"institutions":[{"id":"https://openalex.org/I199693650","display_name":"Umm al-Qura University","ror":"https://ror.org/01xjqrm90","country_code":"SA","type":"education","lineage":["https://openalex.org/I199693650"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mohamed H. Mohamed","raw_affiliation_strings":["Mechanical Engineering Department, College of Engineering and Architecture, Umm Al-Qura University, Makkah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mechanical Engineering Department, College of Engineering and Architecture, Umm Al-Qura University, Makkah, Saudi Arabia","institution_ids":["https://openalex.org/I199693650"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051453771","display_name":"Ali Ben Ahmed","orcid":"https://orcid.org/0000-0001-8560-2630","observed_orcids":["https://orcid.org/0000-0001-8560-2630"]},"institutions":[{"id":"https://openalex.org/I142899784","display_name":"University of Sfax","ror":"https://ror.org/04d4sd432","country_code":"TN","type":"education","lineage":["https://openalex.org/I142899784"]},{"id":"https://openalex.org/I4405252705","display_name":"Faculty of Sciences of Sfax","ror":"https://ror.org/01thp0k37","country_code":"TN","type":"education","lineage":["https://openalex.org/I142899784","https://openalex.org/I4405252705"]}],"countries":["TN"],"is_corresponding":false,"raw_author_name":"Ali Ben Ahmed","raw_affiliation_strings":["Department of Biomedical, Higher Institute of Biotechnology of Sfax, University of Sfax, BP 1175, 3000 Sfax, Tunisia","Laboratory of Applied Physics, Department of Physics, Faculty of Sciences, University of Sfax, BP 1171, 3000 Sfax, Tunisia"],"raw_orcid":"https://orcid.org/0000-0001-8560-2630","affiliations":[{"raw_affiliation_string":"Department of Biomedical, Higher Institute of Biotechnology of Sfax, University of Sfax, BP 1175, 3000 Sfax, Tunisia","institution_ids":["https://openalex.org/I142899784"]},{"raw_affiliation_string":"Laboratory of Applied Physics, Department of Physics, Faculty of Sciences, University of Sfax, BP 1171, 3000 Sfax, Tunisia","institution_ids":["https://openalex.org/I142899784","https://openalex.org/I4405252705"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":850,"currency":"GBP","value_usd":1042},"apc_paid":{"value":850,"currency":"GBP","value_usd":1042},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.61106121,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"46","first_page":"60096","last_page":"60111"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9945999979972839,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9945999979972839,"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":"Physical Organic Chemistry and Reaction Kinetics","score":0.0035000001080334187,"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":0.0006000000284984708,"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/ethyl-vinyl-ether","display_name":"ethyl vinyl ether","score":0.8450000286102295},{"id":"https://openalex.org/keywords/methyl-acrylate","display_name":"methyl acrylate","score":0.9990000128746033},{"id":"https://openalex.org/keywords/regioselectivity","display_name":"regioselectivity","score":0.9279999732971191},{"id":"https://openalex.org/keywords/stereoselectivity","display_name":"stereoselectivity","score":0.9950000047683716},{"id":"https://openalex.org/keywords/transition-state-structure","display_name":"transition state structure","score":0.6600000262260437},{"id":"https://openalex.org/keywords/electron-localization-function","display_name":"electron localization function","score":0.9589999914169312},{"id":"https://openalex.org/keywords/quantum-theory-of-atoms-in-molecules","display_name":"quantum theory of atoms in molecules","score":0.7860000133514404},{"id":"https://openalex.org/keywords/electron-density-distribution","display_name":"electron density distribution","score":0.5879999995231628}],"concepts":[{"id":"https://openalex.org/C2778004933","wikidata":"https://www.wikidata.org/wiki/Q343028","display_name":"Methyl acrylate","level":4,"score":0.8428999781608582},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8054999709129333},{"id":"https://openalex.org/C181647583","wikidata":"https://www.wikidata.org/wiki/Q903429","display_name":"Stereoselectivity","level":3,"score":0.7639999985694885},{"id":"https://openalex.org/C2780407432","wikidata":"https://www.wikidata.org/wiki/Q103230","display_name":"Ether","level":2,"score":0.6310999989509583},{"id":"https://openalex.org/C2775856024","wikidata":"https://www.wikidata.org/wiki/Q343014","display_name":"Ethyl acrylate","level":5,"score":0.5099999904632568},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.5037999749183655},{"id":"https://openalex.org/C2778597550","wikidata":"https://www.wikidata.org/wiki/Q151313","display_name":"Ethylene","level":3,"score":0.47600001096725464},{"id":"https://openalex.org/C2780493264","wikidata":"https://www.wikidata.org/wiki/Q63126578","display_name":"Vinyl ether","level":4,"score":0.4458000063896179},{"id":"https://openalex.org/C2779989194","wikidata":"https://www.wikidata.org/wiki/Q343016","display_name":"Acrylate","level":4,"score":0.42320001125335693},{"id":"https://openalex.org/C188027245","wikidata":"https://www.wikidata.org/wiki/Q750446","display_name":"Polymer chemistry","level":1,"score":0.3752000033855438},{"id":"https://openalex.org/C2994242795","wikidata":"https://www.wikidata.org/wiki/Q101487","display_name":"Ethyl ester","level":2,"score":0.28209999203681946},{"id":"https://openalex.org/C2777516009","wikidata":"https://www.wikidata.org/wiki/Q194207","display_name":"Ethylene glycol","level":2,"score":0.2574000060558319},{"id":"https://openalex.org/C2781200603","wikidata":"https://www.wikidata.org/wiki/Q420217","display_name":"Enol ether","level":3,"score":0.25200000405311584}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1039/d6ra07752h","doi":"https://doi.org/10.1039/d6ra07752h","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d6ra07752h","pdf_url":"https://pubs.rsc.org/ra/article-pdf/doi/10.1039/d6ra07752h/14820743/d6ra07752h.pdf","source":{"id":"https://openalex.org/S2481244646","display_name":"RSC Advances","issn_l":"2046-2069","issn":["2046-2069"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Advances","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13636263","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13636263/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13636263/pdf/RA-OLF-D6RA07752H.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Adv","raw_type":"Text"},{"id":"pmid:42835972","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42835972","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC advances","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:1f0c8f6c2520478f8902a5372cf46090","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/1f0c8f6c2520478f8902a5372cf46090","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"RSC Advances, Vol 16, Iss 46, Pp 60096-60096 (2026)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1039/d6ra07752h","doi":"https://doi.org/10.1039/d6ra07752h","is_oa":true,"landing_page_url":"https://doi.org/10.1039/d6ra07752h","pdf_url":"https://pubs.rsc.org/ra/article-pdf/doi/10.1039/d6ra07752h/14820743/d6ra07752h.pdf","source":{"id":"https://openalex.org/S2481244646","display_name":"RSC Advances","issn_l":"2046-2069","issn":["2046-2069"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"RSC Advances","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G9000922201","display_name":null,"funder_award_id":"26UQU4361231GSSR37","funder_id":"https://openalex.org/F4320324047","funder_display_name":"Umm Al-Qura University"}],"funders":[{"id":"https://openalex.org/F4320324047","display_name":"Umm Al-Qura University","ror":"https://ror.org/01xjqrm90"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220405602.pdf","grobid_xml":"https://content.openalex.org/works/W7220405602.grobid-xml"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1499855022","https://openalex.org/W1966949133","https://openalex.org/W1992173555","https://openalex.org/W2008708918","https://openalex.org/W2009514301","https://openalex.org/W2017488020","https://openalex.org/W2019350573","https://openalex.org/W2021449921","https://openalex.org/W2029667189","https://openalex.org/W2038767330","https://openalex.org/W2042889966","https://openalex.org/W2047704631","https://openalex.org/W2064969177","https://openalex.org/W2077796804","https://openalex.org/W2080870640","https://openalex.org/W2083474483","https://openalex.org/W2085837863","https://openalex.org/W2092532828","https://openalex.org/W2093914988","https://openalex.org/W2104919283","https://openalex.org/W2114393392","https://openalex.org/W2117100591","https://openalex.org/W2132525235","https://openalex.org/W2150697053","https://openalex.org/W2167698263","https://openalex.org/W2415036177","https://openalex.org/W2527426065","https://openalex.org/W2531476013","https://openalex.org/W2890721523","https://openalex.org/W2950499710","https://openalex.org/W2952811660","https://openalex.org/W3206317116","https://openalex.org/W4205883944","https://openalex.org/W4224008662","https://openalex.org/W4231649355","https://openalex.org/W4321252619","https://openalex.org/W4327544834","https://openalex.org/W4383000202","https://openalex.org/W4392186195","https://openalex.org/W4402200354","https://openalex.org/W4407293834","https://openalex.org/W4411786908","https://openalex.org/W4414068808","https://openalex.org/W7134269925","https://openalex.org/W7143374049","https://openalex.org/W7154095136"],"related_works":["https://openalex.org/W2095098280","https://openalex.org/W4224121850","https://openalex.org/W4404304771","https://openalex.org/W2557648704","https://openalex.org/W1967000125","https://openalex.org/W1981138671","https://openalex.org/W1963746159","https://openalex.org/W2027732903","https://openalex.org/W2618212153","https://openalex.org/W2112305286"],"abstract_inverted_index":{"-pyridine-3-carboxylate":[0],"\u03b2-regioisomer":[1],"(reaction":[2],"2).":[3],"Conceptual":[4],"DFT":[5],"reactivity":[6],"indices":[7],"show":[8],"that":[9],"1-aza-butadiene":[10],"is":[11,18,25],"a":[12,19,26,51,69,77],"strong":[13,20],"electrophile,":[14],"ethyl":[15],"vinyl":[16],"ether":[17],"nucleophile,":[21],"and":[22,32],"methyl":[23],"acrylate":[24],"weak":[27],"nucleophile.":[28],"Electron":[29],"localization":[30],"function":[31],"quantum":[33],"theory":[34],"of":[35,41,45,54,65],"atoms":[36],"in":[37,56],"molecules":[38],"topological":[39],"analyses":[40],"the":[42,46,62,66],"electronic":[43],"structures":[44],"transition":[47],"state":[48],"structure":[49],"reveal":[50],"high":[52],"degree":[53],"similarity":[55],"their":[57],"electron":[58],"density":[59],"distributions,":[60],"highlighting":[61],"asynchronous":[63],"nature":[64],"reaction":[67],"mechanism,":[68],"conclusion":[70],"further":[71],"supported":[72],"by":[73],"BET":[74],"analysis,":[75],"favoring":[76],"total":[78],"agreement":[79],"with":[80],"experimental":[81],"findings.":[82]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-10-06T00:00:00"}
