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The present computational investigations primarily focus on understanding the role of copper (I) and <jats:italic>N<\/jats:italic><jats:sup><jats:italic>1<\/jats:italic><\/jats:sup><jats:italic>,N<\/jats:italic><jats:sup><jats:italic>1<\/jats:italic><\/jats:sup><jats:italic>,N<\/jats:italic><jats:sup><jats:italic>2<\/jats:italic><\/jats:sup><jats:italic>,N<\/jats:italic><jats:sup><jats:italic>2<\/jats:italic><\/jats:sup>\u2010tetramethylethane\u20101,2\u2010diamine (TMEDA) in this reaction, TMEDA often being considered a proton scavenger by experimentalists. Considering TMEDA as a ligand significantly alters the energy barrier. In fact, it is only 8.3\u2009kcal\/mol higher compared to the ligand\u2010free (LF) route for the removal of a chlorine atom to form the radical <jats:bold>\u00b7<\/jats:bold>CCl<jats:sub>3<\/jats:sub> but the following steps are almost barrierless. This intermediate then participates in attacking the electrophilic carbon in the hydrazone. Crucially, the study reveals that the overall potential energy surface is thermodynamically favorable, and the theoretical turnover frequency (TOF) value is higher in the case of Cu(I)\u2010TMEDA complex catalyzed pathway.<\/jats:p>","DOI":"10.1002\/jcc.27433","type":"journal-article","created":{"date-parts":[[2024,5,18]],"date-time":"2024-05-18T00:24:49Z","timestamp":1715991889000},"page":"2098-2103","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Computational exploration of the copper(I)\u2010catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivatives"],"prefix":"10.1002","volume":"45","author":[{"given":"Ulviyya","family":"Askerova","sequence":"first","affiliation":[{"name":"Organic Chemistry Department Baku State University  Baku Azerbaijan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0879-0062","authenticated-orcid":false,"given":"Yusif","family":"Abdullayev","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Baku Engineering University  Baku Azerbaijan"},{"name":"Institute of Petrochemical Processes Azerbaijan National Academy of Sciences  Baku Azerbaijan"},{"name":"Department of Chemistry Sumgait State University  Sumgait Azerbaijan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Namiq","family":"Shikhaliyev","sequence":"additional","affiliation":[{"name":"Organic Chemistry Department Baku State University  Baku Azerbaijan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abel","family":"Maharramov","sequence":"additional","affiliation":[{"name":"Organic Chemistry Department Baku State University  Baku Azerbaijan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Valentine G.","family":"Nenajdenko","sequence":"additional","affiliation":[{"name":"Department of Chemistry M. 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