{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,6,16]],"date-time":"2025-06-16T07:43:51Z","timestamp":1750059831375,"version":"3.37.3"},"reference-count":35,"publisher":"Wiley","issue":"20","license":[{"start":{"date-parts":[[2017,4,24]],"date-time":"2017-04-24T00:00:00Z","timestamp":1492992000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2017,7,15]]},"abstract":"<jats:p>The (nitro)(<jats:italic>N<\/jats:italic>\u2010methyldithiocarbamato)(trimethylphospane)nickel(II), [Ni(NO<jats:sub>2<\/jats:sub>)(S<jats:sub>2<\/jats:sub>CNHMe)(PMe<jats:sub>3<\/jats:sub>)] complex catalyses efficiently the O\u2010atom transfer reactions to CO and acetylene. Energetically feasible sequence of elementary steps involved in the catalytic cycle of the air oxidation of CO and acetylene are proposed promoted by the Ni(NO<jats:sub>2<\/jats:sub>)(S<jats:sub>2<\/jats:sub>CNHMe)(PMe<jats:sub>3<\/jats:sub>)] \u2194 Ni(NO<jats:sub>2<\/jats:sub>)(S<jats:sub>2<\/jats:sub>CNHMe)(PMe<jats:sub>3<\/jats:sub>) redox couple using DFT methods both in vacuum and dichloromethane solutions. The catalytic air oxidation of HC\u2261CH involves formation of a five\u2010member metallacycle intermediate, via a [3\u2009+\u20092] cyclo\u2010addition reaction of HC\u2261CH to the Ni\u2010N\u2009=\u2009O moiety of the Ni(NO<jats:sub>2<\/jats:sub>)(S<jats:sub>2<\/jats:sub>CNHMe)(PMe<jats:sub>3<\/jats:sub>)] complex, followed by a <jats:italic>\u03b2<\/jats:italic> H\u2010atom migration toward the C<jats:sub><jats:italic>\u03b1<\/jats:italic><\/jats:sub> carbon atom of the coordinated acetylene and release of the oxidation product (ketene). The geometric and energetic reaction profile for the reversible [Ni(\n<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc24818-math-0001.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc24818:jcc24818-math-0001\"\/>\u2010NO<jats:sub>2<\/jats:sub>)(S<jats:sub>2<\/jats:sub>CNHMe)(PMe<jats:sub>3<\/jats:sub>)] \n<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc24818-math-0002.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc24818:jcc24818-math-0002\"\/> [Ni(\n<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/jcc24818-math-0003.png\" xlink:title=\"urn:x-wiley:01928651:media:jcc24818:jcc24818-math-0003\"\/>\u2010ONO)(S<jats:sub>2<\/jats:sub>CNHMe)(PMe<jats:sub>3<\/jats:sub>)] linkage isomerization has also been modeled by DFT calculations. \u00a9 2017 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24818","type":"journal-article","created":{"date-parts":[[2017,4,24]],"date-time":"2017-04-24T11:57:46Z","timestamp":1493035066000},"page":"1780-1788","source":"Crossref","is-referenced-by-count":1,"title":["Exploring possible reaction pathways for the o\u2010atom transfer reactions to unsaturated substrates catalyzed by a [Ni\u2010NO<sub>2<\/sub>] \u2194 [Ni\u2010NO] redox couple using DFT methods"],"prefix":"10.1002","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0425-2235","authenticated-orcid":false,"given":"Athanassios C.","family":"Tsipis","sequence":"first","affiliation":[{"name":"Laboratory of Inorganic and General Chemistry Department of Chemistry, University of Ioannina Ioannina 451 10 Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2017,4,24]]},"reference":[{"key":"e_1_2_5_1_1","doi-asserted-by":"publisher","DOI":"10.1039\/jr9620002099"},{"key":"e_1_2_5_2_1","first-page":"693","volume":"694","author":"Ugo R.","year":"1976","journal-title":"J. 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