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Mn complexes of an enantiomerically pure chiral<jats:italic>P,N,N<\/jats:italic>ligand have been found to be most reactive when adopting a facial coordination mode. The use of a new ligand with an<jats:italic>ortho\u2010<\/jats:italic>substituted dimethylamino\u2010pyridine motif has been calculated to completely transform the levels of enantioselectivity possible for the hydrogenation of cyclic ketones relative to the first\u2010generation Mn catalysts.<jats:italic>In silico<\/jats:italic>evaluation of substrates has been used to identify those likely to be reduced with high enantiomer ratios (<jats:italic>er)<\/jats:italic>, and others that would exhibit less selectivity; good agreements were then found in experiments. Various cyclic ketones and some acetophenone derivatives were hydrogenated with<jats:italic>er's<\/jats:italic>up to 99\u2009:\u20091.<\/jats:p>","DOI":"10.1002\/anie.202212479","type":"journal-article","created":{"date-parts":[[2022,11,7]],"date-time":"2022-11-07T11:28:49Z","timestamp":1667820529000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":48,"title":["Rational Design of a Facially Coordinating<i>P,N,N<\/i>Ligand for Manganese\u2010Catalysed Enantioselective Hydrogenation of Cyclic Ketones"],"prefix":"10.1002","volume":"62","author":[{"given":"Conor L.","family":"Oates","sequence":"first","affiliation":[{"name":"EaStCHEM School of Chemistry University of St Andrews Purdie Building North Haugh St Andrews, KY16 9ST UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0064-5007","authenticated-orcid":false,"given":"Alister S.","family":"Goodfellow","sequence":"additional","affiliation":[{"name":"EaStCHEM School of Chemistry University of St Andrews Purdie Building North Haugh St Andrews, KY16 9ST UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1095-7143","authenticated-orcid":false,"given":"Michael","family":"B\u00fchl","sequence":"additional","affiliation":[{"name":"EaStCHEM School of Chemistry University of St Andrews Purdie Building North Haugh St Andrews, KY16 9ST UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2444-1244","authenticated-orcid":false,"given":"Matthew L.","family":"Clarke","sequence":"additional","affiliation":[{"name":"EaStCHEM School of Chemistry University of St Andrews Purdie Building North Haugh St Andrews, KY16 9ST UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,12,8]]},"reference":[{"key":"e_1_2_3_1_1","unstructured":"Selected publications:"},{"key":"e_1_2_3_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00114a043"},{"key":"e_1_2_3_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20010105)40:1<40::AID-ANIE40>3.0.CO;2-5"},{"key":"e_1_2_3_3_3","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3757(20010105)113:1<40::AID-ANGE40>3.0.CO;2-K"},{"key":"e_1_2_3_4_2","volume-title":"The handbook of homogeneous hydrogenation","author":"Elsevier C. 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