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Treatment of <jats:bold>1\u2010Cl<\/jats:bold> with NaOEt and EtOH affords the alkoxide [Ru(CNN)(OEt)(dppb)]<jats:bold>\u22c5<\/jats:bold>(EtOH)<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> (<jats:bold>1\u2010OEt\u22c5<jats:italic>n<\/jats:italic><\/jats:bold>\u2009<jats:bold>EtOH<\/jats:bold>), which equilibrates with the hydride [RuH(CNN)(dppb)] (<jats:bold>1\u2010H<\/jats:bold>) and acetaldehyde. Compound <jats:bold>1\u2010OEt\u22c5<jats:italic>n<\/jats:italic><\/jats:bold>\u2009<jats:bold>EtOH<\/jats:bold> reacts reversibly with H<jats:sub>2<\/jats:sub> leading to <jats:bold>1\u2010H<\/jats:bold> and EtOH through dihydrogen splitting. NMR spectroscopic studies on <jats:bold>1\u2010OEt\u22c5<jats:italic>n<\/jats:italic><\/jats:bold>\u2009<jats:bold>EtOH<\/jats:bold> and <jats:bold>1\u2010H<\/jats:bold> reveal hydrogen bond interactions and exchange processes. The chloride <jats:bold>1\u2010Cl<\/jats:bold> catalyzes the hydrogenation (5\u2005atm of H<jats:sub>2<\/jats:sub>) of ketones to alcohols (turnover frequency (TOF) up to 6.5\u00d710<jats:sup>4<\/jats:sup>\u2005h<jats:sup>\u22121<\/jats:sup>, 40\u2009\u00b0C). DFT calculations were performed on the reaction of [RuH(CNN\u2032)(dmpb)] (<jats:bold>2\u2010H<\/jats:bold>) (HCNN\u2032=2\u2010aminomethyl\u20106\u2010(phenyl)pyridine; dmpb=Me<jats:sub>2<\/jats:sub>P(CH<jats:sub>2<\/jats:sub>)<jats:sub>4<\/jats:sub>PMe<jats:sub>2<\/jats:sub>) with acetone and with one molecule of 2\u2010propanol, in alcohol, with the alkoxide complex being the most stable species. In the first step, the Ru\u2010hydride transfers one hydrogen atom to the carbon of the ketone, whereas the second hydrogen transfer from NH<jats:sub>2<\/jats:sub> is mediated by the alcohol and leads to the key \u201camide\u201d intermediate. Regeneration of the hydride complex may occur by reaction with 2\u2010propanol or with H<jats:sub>2<\/jats:sub>; both pathways have low barriers and are alcohol assisted.<\/jats:p>","DOI":"10.1002\/chem.201402229","type":"journal-article","created":{"date-parts":[[2014,9,4]],"date-time":"2014-09-04T19:51:27Z","timestamp":1409860287000},"page":"13603-13617","source":"Crossref","is-referenced-by-count":53,"title":["CNN Pincer Ruthenium Catalysts for Hydrogenation and Transfer Hydrogenation of Ketones: Experimental and Computational Studies"],"prefix":"10.1002","volume":"20","author":[{"given":"Walter","family":"Baratta","sequence":"first","affiliation":[]},{"given":"Salvatore","family":"Baldino","sequence":"additional","affiliation":[]},{"given":"Maria Jos\u00e9","family":"Calhorda","sequence":"additional","affiliation":[]},{"given":"Paulo J.","family":"Costa","sequence":"additional","affiliation":[]},{"given":"Gennaro","family":"Esposito","sequence":"additional","affiliation":[]},{"given":"Eberhardt","family":"Herdtweck","sequence":"additional","affiliation":[]},{"given":"Santo","family":"Magnolia","sequence":"additional","affiliation":[]},{"given":"Carlo","family":"Mealli","sequence":"additional","affiliation":[]},{"given":"Abdelatif","family":"Messaoudi","sequence":"additional","affiliation":[]},{"given":"Sax A.","family":"Mason","sequence":"additional","affiliation":[]},{"given":"Luis F.","family":"Veiros","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2014,9,4]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"\u00a0"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470584248.ch7"},{"key":"e_1_2_6_3_2","volume-title":"The Handbook of Homogeneous Hydrogenation, Vols.\u20051\u20133","year":"2007"},{"key":"e_1_2_6_4_2","first-page":"29","volume-title":"Transition Metals for Organic Synthesis","year":"2004"},{"key":"e_1_2_6_5_2","volume-title":"Asymmetric Catalysis on Industrial Scale","year":"2004"},{"key":"e_1_2_6_6_2","unstructured":"\u00a0"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1039\/b806837m"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.200800498"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/asia.200800196"},{"key":"e_1_2_6_10_2","first-page":"11","volume":"25","author":"Morris D. 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