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Addition of diphenylacetylene (PhC\u2261CPh) to the uranium phosphinidene metallocene [\n \u03b7<\/jats:italic>\n 5<\/jats:sup>\n \u20101,2,4\u2010(Me\n 3<\/jats:sub>\n C)\n 3<\/jats:sub>\n C\n 5<\/jats:sub>\n H\n 2<\/jats:sub>\n ]\n 2<\/jats:sub>\n U=P\u20102,4,6\u2010\n t<\/jats:italic>\n Bu\n 3<\/jats:sub>\n C\n 6<\/jats:sub>\n H\n 2<\/jats:sub>\n (\n 1<\/jats:bold>\n ) yields the stable uranium metallacyclopropene, [\n \u03b7<\/jats:italic>\n 5<\/jats:sup>\n \u20101,2,4\u2010(Me\n 3<\/jats:sub>\n C)\n 3<\/jats:sub>\n C\n 5<\/jats:sub>\n H\n 2<\/jats:sub>\n ]\n 2<\/jats:sub>\n U[\n \u03b7<\/jats:italic>\n 2<\/jats:sup>\n \u2010C\n 2<\/jats:sub>\n Ph\n 2<\/jats:sub>\n ] (\n 2<\/jats:bold>\n ). Based on density functional theory (DFT) results the 5f orbital contributions to the bonding within the metallacyclopropene U\u2010(\n \u03b7<\/jats:italic>\n 2<\/jats:sup>\n \u2010C=C) moiety increases significantly compared to the related Th\n IV<\/jats:sup>\n compound [\n \u03b7<\/jats:italic>\n 5<\/jats:sup>\n \u20101,2,4\u2010(Me\n 3<\/jats:sub>\n C)\n 3<\/jats:sub>\n C\n 5<\/jats:sub>\n H\n 2<\/jats:sub>\n ]\n 2<\/jats:sub>\n Th[\n \u03b7<\/jats:italic>\n 2<\/jats:sup>\n \u2010C\n 2<\/jats:sub>\n Ph\n 2<\/jats:sub>\n ], which also results in more covalent bonds between the [\n \u03b7<\/jats:italic>\n 5<\/jats:sup>\n \u20101,2,4\u2010(Me\n 3<\/jats:sub>\n C)\n 3<\/jats:sub>\n C\n 5<\/jats:sub>\n H\n 2<\/jats:sub>\n ]\n 2<\/jats:sub>\n U\n 2+<\/jats:sup>\n and [\n \u03b7<\/jats:italic>\n 2<\/jats:sup>\n \u2010C\n 2<\/jats:sub>\n Ph\n 2<\/jats:sub>\n ]\n 2\u2212<\/jats:sup>\n fragments. Although the thorium and uranium complexes are structurally closely related, different reaction patterns are therefore observed. For example,\n 2<\/jats:bold>\n reacts as a masked synthon for the low\u2010valent uranium(II) metallocene [\n \u03b7<\/jats:italic>\n 5<\/jats:sup>\n \u20101,2,4\u2010(Me\n 3<\/jats:sub>\n C)\n 3<\/jats:sub>\n C\n 5<\/jats:sub>\n H\n 2<\/jats:sub>\n ]\n 2<\/jats:sub>\n U\n II<\/jats:sup>\n when reacted with Ph\n 2<\/jats:sub>\n E\n 2<\/jats:sub>\n (E=S, Se), alkynes and a variety of hetero\u2010unsaturated molecules such as imines, ketazine, bipy, nitriles, organic azides, and azo derivatives. In contrast, five\u2010membered metallaheterocycles are accessible when\n 2<\/jats:bold>\n is treated with isothiocyanate, aldehydes, and ketones.\n <\/jats:p>","DOI":"10.1002\/chem.202100089","type":"journal-article","created":{"date-parts":[[2021,2,9]],"date-time":"2021-02-09T23:59:41Z","timestamp":1612915181000},"page":"6767-6782","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":45,"title":["Uranium versus Thorium: Synthesis and Reactivity of [\n \u03b7<\/i>\n 5<\/sup>\n \u20101,2,4\u2010(Me\n 3<\/sub>\n C)\n 3<\/sub>\n C\n 5<\/sub>\n H\n 2<\/sub>\n ]\n 2<\/sub>\n U[\n \u03b7<\/i>\n 2<\/sup>\n \u2010C\n 2<\/sub>\n Ph\n 2<\/sub>\n ]"],"prefix":"10.1002","volume":"27","author":[{"given":"Deqiang","family":"Wang","sequence":"first","affiliation":[{"name":"Department of Chemistry Beijing Normal University Beijing 100875 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