{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T13:21:53Z","timestamp":1787836913374,"version":"build-2784847793"},"reference-count":30,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T00:00:00Z","timestamp":1787788800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T00:00:00Z","timestamp":1787788800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Smart Molecules"],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    In this work, a structurally simple, inexpensive, and readily accessible Zr\u2013salan catalytic system was designed and developed with the aid of density functional theory (DFT) calculations. Density functional theory studies revealed that stereocontrol arises primarily from the steric shielding and noncovalent interactions of the salan ligand, rather than diaryl structural motifs, enabling the rational design of an economically efficient ligand framework. This strategy eliminates the reliance on Suzuki\u2013Miyaura coupling by employing a commercially available sterically hindered ligand intermediate. The resulting Zr\u2013salan catalyst exhibits excellent asymmetric catalytic performance, delivering yields of up to 99% and enantiomeric excesses (ee) of 99% across a broad substrate scope of 44 examples, including\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010keto esters derived from 1\u2010indanone and 1\u2010tetralone. Further DFT investigations indicate that weak noncovalent interactions (C\u2013H\u00b7\u00b7\u00b7C\u2013H) between the Zr catalyst and the substrate play a crucial role in the reaction mechanism, providing insight into the origin of the high enantioselectivity. The synthetic practicality of this method was demonstrated through gram\u2010scale reactions, catalyst recyclability over five cycles, and product derivatization.\n                  <\/jats:p>","DOI":"10.1002\/smo2.70093","type":"journal-article","created":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T12:57:42Z","timestamp":1787835462000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["DFT\u2010assisted rational design of salan ligands for highly enantioselective Zr\u2013salan\u2010catalyzed hydroxylation of cyclic\n                    <i>\u03b2<\/i>\n                    \u2010keto esters"],"prefix":"10.1002","author":[{"given":"Cunfei","family":"Ma","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0001-5735-9343","authenticated-orcid":false,"given":"Kun","family":"Tang","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuchen","family":"Jiang","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongfei","family":"Zhu","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2404-0053","authenticated-orcid":false,"given":"Yufeng","family":"Wu","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yafeng","family":"Xing","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4920-9473","authenticated-orcid":false,"given":"Yakun","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Pharmacy Xinxiang Medical University  Xinxiang Henan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3879-1827","authenticated-orcid":false,"given":"Qilei","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1188-8514","authenticated-orcid":false,"given":"Jian","family":"Du","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1743-2518","authenticated-orcid":false,"given":"Qingwei","family":"Meng","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Engineering State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical Engineering School of Chemical Engineering Dalian University of Technology  Dalian China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,8,27]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1002\/1526-4998(200102)57:2<153::AID-PS288>3.0.CO;2-O","volume":"57","author":"McCann S. 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