{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T11:01:23Z","timestamp":1791198083160,"version":"4.1.0"},"reference-count":51,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T00:00:00Z","timestamp":1791158400000},"content-version":"vor","delay-in-days":277,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100006701","name":"Umm Al-Qura University","doi-asserted-by":"publisher","award":["26UQU4361231GSSR37"],"award-info":[{"award-number":["26UQU4361231GSSR37"]}],"id":[{"id":"10.13039\/501100006701","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["RSC Adv."],"abstract":"<jats:p>Within MEDT, this study explores two HDA reactions of aza-diene 1 with ethyl vinyl ether 2a and methyl acrylate 2b DFT at the M06-2X\/6-311+G(d,p) level.<\/jats:p>","DOI":"10.1039\/d6ra07752h","type":"journal-article","created":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T10:14:12Z","timestamp":1791195252000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational study of regio- and stereoselectivity in aza-diene cycloadditions with ethyl vinyl ether and methyl acrylate as ethylene derivatives"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-7818-8573","authenticated-orcid":false,"given":"Mohamed","family":"Chellegui","sequence":"first","affiliation":[{"name":"Laboratory of Organic Chemistry (LR17ES08), Faculty of Sciences, University of Sfax, Sfax, 3038, Tunisia"},{"name":"Namur Institute of Structured Matter, University of Namur, Rue de Bruxelles, 61, Namur, B-5000, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lakhdar","family":"Benhamed","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Thermodynamics and Molecular Modelling (LAT2M), Department of Chemistry, Faculty of Science, University of Tlemcen, PB 119, Tlemcen, 13000, Algeria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed H.","family":"Mohamed","sequence":"additional","affiliation":[{"name":"Mechanical Engineering Department, College of Engineering and Architecture, Umm Al-Qura University, Makkah, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8560-2630","authenticated-orcid":false,"given":"Ali","family":"Ben Ahmed","sequence":"additional","affiliation":[{"name":"Department of Biomedical, Higher Institute of Biotechnology of Sfax, University of Sfax, BP 1175, 3000 Sfax, Tunisia"},{"name":"Laboratory of Applied Physics, Department of Physics, Faculty of Sciences, University of Sfax, BP 1171, 3000 Sfax, Tunisia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6RA07752H\/cit1\/1","doi-asserted-by":"crossref","first-page":"e202304371","DOI":"10.1002\/chem.202304371","volume":"30","author":"Li","year":"2024","journal-title":"Chem. \u2013 Eur. J."},{"key":"D6RA07752H\/cit2\/1","doi-asserted-by":"crossref","first-page":"6068","DOI":"10.1039\/D3OB00744H","volume":"21","author":"Cai","year":"2023","journal-title":"Org. Biomol. Chem."},{"key":"D6RA07752H\/cit3\/1","doi-asserted-by":"crossref","first-page":"e202114720","DOI":"10.1002\/anie.202114720","volume":"61","author":"Cioc","year":"2022","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6RA07752H\/cit4\/1","doi-asserted-by":"crossref","first-page":"5198","DOI":"10.1039\/D5CS01218J","volume":"55","author":"He","year":"2026","journal-title":"Chem. Soc. Rev."},{"key":"D6RA07752H\/cit5\/1","doi-asserted-by":"crossref","first-page":"e3566888","DOI":"10.1002\/ange.3566888","volume":"138","author":"Du","year":"2026","journal-title":"Angew. Chem."},{"key":"D6RA07752H\/cit6\/1","doi-asserted-by":"crossref","first-page":"5630","DOI":"10.1002\/anie.201005764","volume":"50","author":"Bodnar","year":"2011","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6RA07752H\/cit7\/1","doi-asserted-by":"crossref","first-page":"11146","DOI":"10.1002\/anie.201404094","volume":"53","author":"Eschenbrenner-Lux","year":"2014","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6RA07752H\/cit8\/1","doi-asserted-by":"crossref","first-page":"3059","DOI":"10.1002\/1521-3773(20020816)41:16<3059::AID-ANIE3059>3.0.CO;2-I","volume":"41","author":"Gademann","year":"2002","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6RA07752H\/cit9\/1","doi-asserted-by":"crossref","first-page":"5439","DOI":"10.1021\/jo00307a009","volume":"55","author":"Boger","year":"1990","journal-title":"J. Org. Chem."},{"key":"D6RA07752H\/cit10\/1","doi-asserted-by":"crossref","first-page":"2075","DOI":"10.1021\/jo00060a023","volume":"58","author":"Trione","year":"1993","journal-title":"J. Org. Chem."},{"key":"D6RA07752H\/cit11\/1","first-page":"113","author":"Esquivias","year":"2009","journal-title":"Synthesis"},{"key":"D6RA07752H\/cit12\/1","doi-asserted-by":"crossref","first-page":"1561","DOI":"10.1016\/S0040-4020(00)00058-2","volume":"56","author":"P\u00e9rez","year":"2000","journal-title":"Tetrahedron"},{"key":"D6RA07752H\/cit13\/1","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1002\/jhet.5570230407","volume":"23","author":"Sain","year":"1986","journal-title":"J. Heterocycl. Chem."},{"key":"D6RA07752H\/cit14\/1","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1021\/ar00072a001","volume":"14","author":"Fukui","year":"1981","journal-title":"Acc. Chem. Res."},{"key":"D6RA07752H\/cit15\/1","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1063\/1.1700523","volume":"20","author":"Fukui","year":"1952","journal-title":"J. Chem. Phys."},{"key":"D6RA07752H\/cit16\/1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1002\/3527600043.ch1","volume-title":"A Chemist's Guide to Density Functional Theory","author":"Wolfram Koch","year":"2001","unstructured":"M. C. H.Wolfram Koch , in  A Chemist's Guide to Density Functional Theory , ed.  W. Koch  and  M. C. H. Wolfram ,  Wiley-VCH , 2nd edn,  2001 ,  pp. 3\u201318"},{"key":"D6RA07752H\/cit17\/1","doi-asserted-by":"crossref","first-page":"1319","DOI":"10.3390\/molecules21101319","volume":"21","author":"Domingo","year":"2016","journal-title":"Molecules"},{"key":"D6RA07752H\/cit18\/1","doi-asserted-by":"crossref","first-page":"10427","DOI":"10.1039\/C6OB01989G","volume":"14","author":"Domingo","year":"2016","journal-title":"Org. Biomol. Chem."},{"key":"D6RA07752H\/cit19\/1","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1002\/ejoc.201800916","volume":"2019","author":"R\u00edos-Guti\u00e9rrez","year":"2019","journal-title":"Eur. J. Org. Chem."},{"key":"D6RA07752H\/cit20\/1","doi-asserted-by":"crossref","first-page":"1911","DOI":"10.3390\/sym13101911","volume":"13","author":"Jasi\u0144ski","year":"2021","journal-title":"Symmetry"},{"key":"D6RA07752H\/cit21\/1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"D6RA07752H\/cit23\/1","doi-asserted-by":"crossref","first-page":"6785","DOI":"10.1039\/D5OB00658A","volume":"23","author":"Benmetir","year":"2025","journal-title":"Org. Biomol. Chem."},{"key":"D6RA07752H\/cit24\/1","doi-asserted-by":"crossref","first-page":"32271","DOI":"10.1039\/D5RA04143K","volume":"15","author":"Chellegui","year":"2025","journal-title":"RSC Adv."},{"key":"D6RA07752H\/cit25\/1","doi-asserted-by":"crossref","first-page":"17283","DOI":"10.1039\/D6RA00118A","volume":"16","author":"Chellegui","year":"2026","journal-title":"RSC Adv"},{"key":"D6RA07752H\/cit26\/1","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.comptc.2014.08.002","volume":"1046","author":"Jasi\u0144ski","year":"2014","journal-title":"Comput. Theor. Chem."},{"key":"D6RA07752H\/cit27\/1","doi-asserted-by":"crossref","first-page":"32415","DOI":"10.1039\/C4RA04280H","volume":"4","author":"Domingo","year":"2014","journal-title":"RSC Adv"},{"key":"D6RA07752H\/cit28\/1","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"key":"D6RA07752H\/cit29\/1","volume-title":"Density-Functional Theory of Atoms and Molecules","author":"Parr","year":"1989","unstructured":"R. G.Parr  and  W.Yang ,  Density-Functional Theory of Atoms and Molecules ,  Oxford University Press ,  New York ,  1989"},{"key":"D6RA07752H\/cit30\/1","doi-asserted-by":"crossref","first-page":"748","DOI":"10.3390\/molecules21060748","volume":"21","author":"Domingo","year":"2016","journal-title":"Molecules"},{"key":"D6RA07752H\/cit31\/1","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/ja983494x","volume":"121","author":"Parr","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"D6RA07752H\/cit32\/1","doi-asserted-by":"crossref","first-page":"7512","DOI":"10.1021\/ja00364a005","volume":"105","author":"Parr","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"D6RA07752H\/cit33\/1","doi-asserted-by":"crossref","first-page":"4615","DOI":"10.1021\/jo800572a","volume":"73","author":"Domingo","year":"2008","journal-title":"J. Org. Chem."},{"key":"D6RA07752H\/cit34\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.58332\/scirad2024v3i3a02","volume":"3","author":"Domingo","year":"2024","journal-title":"Sci. Radices"},{"key":"D6RA07752H\/cit35\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.58332\/scirad2025v4i1a01","volume":"4","author":"Domingo","year":"2025","journal-title":"Sci. Radices"},{"key":"D6RA07752H\/cit36\/1","doi-asserted-by":"crossref","first-page":"6498","DOI":"10.1021\/ja100936w","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"D6RA07752H\/cit37\/1","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1021\/ct100641a","volume":"7","author":"Contreras-Garc\u00eda","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA07752H\/cit38\/1","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1021\/ar50085a005","volume":"8","author":"Bader","year":"1975","journal-title":"Acc. Chem. Res."},{"key":"D6RA07752H\/cit39\/1","doi-asserted-by":"crossref","first-page":"5397","DOI":"10.1063\/1.458517","volume":"92","author":"Becke","year":"1990","journal-title":"J. Chem. Phys."},{"key":"D6RA07752H\/cit40\/1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"D6RA07752H\/cit41\/1","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1016\/S0097-8485(99)00039-X","volume":"23","author":"Noury","year":"1999","journal-title":"Comput. Chem."},{"key":"D6RA07752H\/cit42\/1","doi-asserted-by":"crossref","first-page":"7277","DOI":"10.1021\/jp9711508","volume":"101","author":"Krokidis","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"D6RA07752H\/cit43\/1","volume-title":"DrawMol","author":"Li\u00e9geois","year":"2024","unstructured":"V.Li\u00e9geois ,  DrawMol ,  2024"},{"key":"D6RA07752H\/cit44\/1","volume-title":"DrawProfile","author":"Li\u00e9geois","year":"2024","unstructured":"V.Li\u00e9geois ,  DrawProfile ,  2024"},{"key":"D6RA07752H\/cit45\/1","doi-asserted-by":"crossref","first-page":"481","DOI":"10.1002\/9783527829941.ch24","volume-title":"Conceptual Density Functional Theory: towards a New Chemical Reactivity Theory","volume":"2","author":"Domingo","year":"2022","unstructured":"L. R.Domingo  and  M.R\u00edos-Guti\u00e9rrez , in  Conceptual Density Functional Theory: towards a New Chemical Reactivity Theory , ed.  S. Liu ,  Wiley-VCH GmbH ,  2022 , vol.  2 ,  pp. 481\u2013502"},{"key":"D6RA07752H\/cit46\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.58332\/scirad2023v2i1a01","volume":"2","author":"Domingo","year":"2023","journal-title":"Sci. Radices"},{"key":"D6RA07752H\/cit47\/1","doi-asserted-by":"crossref","first-page":"e4503","DOI":"10.1002\/poc.4503","volume":"36","author":"R\u00edos-Guti\u00e9rrez","year":"2023","journal-title":"J. Phys. Org. Chem."},{"key":"D6RA07752H\/cit48\/1","doi-asserted-by":"crossref","first-page":"11503","DOI":"10.1016\/j.tet.2004.09.057","volume":"60","author":"Aurell","year":"2004","journal-title":"Tetrahedron"},{"key":"D6RA07752H\/cit49\/1","doi-asserted-by":"crossref","first-page":"1486","DOI":"10.1039\/C2RA22886F","volume":"3","author":"Domingo","year":"2013","journal-title":"RSC Adv."},{"key":"D6RA07752H\/cit50\/1","first-page":"373","volume":"76","author":"Boltzmann","year":"1877","journal-title":"Sitzungsber. Kaiserl. Akad. Wiss., Math.-Naturwiss. Cl."},{"key":"D6RA07752H\/cit51\/1","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1016\/j.tetlet.2014.12.007","volume":"56","author":"Jasi\u0144ski","year":"2015","journal-title":"Tetrahedron Lett."},{"key":"D6RA07752H\/cit52\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."}],"container-title":["RSC Advances"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/RA\/article-pdf\/doi\/10.1039\/D6RA07752H\/0\/D6RA07752H.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T10:14:18Z","timestamp":1791195258000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/RA\/article-lookup\/doi\/10.1039\/D6RA07752H"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":51,"URL":"https:\/\/doi.org\/10.1039\/d6ra07752h","relation":{},"ISSN":["2046-2069"],"issn-type":[{"value":"2046-2069","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}