乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T10:36:01Z","timestamp":1721039761052},"reference-count":63,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2023,12,7]],"date-time":"2023-12-07T00:00:00Z","timestamp":1701907200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100008256","name":"Nanjing Tech University","doi-asserted-by":"publisher","award":["39837132","39837123","39837150"],"id":[{"id":"10.13039\/501100008256","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21973044","22373050"],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004608","name":"Natural Science Foundation of Jiangsu Province","doi-asserted-by":"publisher","award":["BK20211587"],"id":[{"id":"10.13039\/501100004608","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100013280","name":"Major Basic Research Project of the Natural Science Foundation of the Jiangsu Higher Education Institutions","doi-asserted-by":"publisher","award":["20KJB150026"],"id":[{"id":"10.13039\/501100013280","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,4,15]]},"abstract":"Abstract<\/jats:title>The development of the catalytic regio\u2010 and enantioselective hydrofunctionalization of 1,3\u2010dienes remains a challenge and requires deep insight into the reaction mechanisms. We herein thoroughly studied the reaction mechanism of the Ni\u2010catalyzed hydroalkylation of 1,3\u2010dienes with ketones by density functional theory (DFT) calculations. It reveals that the reaction is initiated by stepwise oxidative addition of EtO\u2010H followed by 1,3\u2010diene migratory insertion to generate the alkylnickel(II) intermediate, rather than the experimentally proposed ligand\u2010to\u2010ligand hydrogen transfer (LLHT) mechanism. In addition, we rationalized the role of t<\/jats:italic><\/jats:sup>BuOK in the subsequent addition of enolate of ketone and transmetalation process. Based on the whole catalysis, the C\uf8ffC reductive elimination step, turns out to be the rate\u2010 and enantioselectivity\u2010determining step. Furthermore, we disclosed the origins of the regio\u2010 and enantioselectivity of the product, and found that the 1,2\u2010selectivity lies in the combination effects of the ligand\u2010substrate electrostatic interactions, orbital interactions and Pauli repulsions, while the enantioselectivity mainly arises from substrate\u2010ligand steric repulsions. Based on mechanistic study, new biaryl bisphosphine ligands affording higher enantioselectivity were designed, which will help to improve current catalytic systems and develop new transition\u2010metal\u2010catalyzed hydroalkylations.<\/jats:p>","DOI":"10.1002\/jcc.27277","type":"journal-article","created":{"date-parts":[[2023,12,8]],"date-time":"2023-12-08T00:11:05Z","timestamp":1701994265000},"page":"610-621","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Mechanistic study of the Ni\u2010catalyzed<\/scp> hydroalkylation of 1,3\u2010dienes: The origins of regio\u2010 and enantioselectivities and a further rational design"],"prefix":"10.1002","volume":"45","author":[{"given":"Yuna","family":"Bai","sequence":"first","affiliation":[{"name":"School of Chemistry and Molecular Engineering, State Key Laboratory of Materials\u2010Oriented Chemical Engineering Nanjing Tech University Nanjing China"}]},{"given":"Anmei","family":"Xian","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Engineering, State Key Laboratory of Materials\u2010Oriented Chemical Engineering Nanjing Tech University Nanjing China"}]},{"given":"Xing","family":"Yang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Engineering, State Key Laboratory of Materials\u2010Oriented Chemical Engineering Nanjing Tech University Nanjing China"}]},{"given":"Ming","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Engineering, State Key Laboratory of Materials\u2010Oriented Chemical Engineering Nanjing Tech University Nanjing China"}]},{"given":"Xuefei","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Engineering, State Key Laboratory of Materials\u2010Oriented Chemical Engineering Nanjing Tech University Nanjing China"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-2580-6919","authenticated-orcid":false,"given":"Lili","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Engineering, State Key Laboratory of Materials\u2010Oriented Chemical Engineering Nanjing Tech University Nanjing China"}]}],"member":"311","published-online":{"date-parts":[[2023,12,7]]},"reference":[{"key":"e_1_2_8_2_1","first-page":"85","volume-title":"Carbon\u2010Carbon Bond Formation","author":"Cain D.","year":"1979"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1962206"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1351\/pac200072071233"},{"key":"e_1_2_8_5_1","volume-title":"J. March's Advanced Organic Chemistry","author":"Smith M. B.","year":"2001"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b04712"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.1c02112"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.2c05251"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.2c02697"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c05517"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1219274"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja311208a"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c04237"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c02950"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aab3753"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaf7720"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b00024"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201811297"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.8b01156"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c12779"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c05441"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.9b04634"},{"key":"e_1_2_8_23_1","volume-title":"Ullmann's Encyclopedia of Industrial Chemistry","author":"Dahlmann M.","year":"2011"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1289\/ehp.90867"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbi.2007.01.009"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1055\/s-1990-27010"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b13300"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200804599"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b01784"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b09346"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c00019"},{"key":"e_1_2_8_32_1","volume-title":"Gaussian 09, Revision D.01","author":"Frisch M. J.","year":"2013"},{"key":"e_1_2_8_33_1","unstructured":"C. Y.Legault CYLview version 1.0b 2009 http:\/\/www.cylview.org\/."},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.33.8822"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1039\/b515623h"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1016\/0167-7977(85)90003-6"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.460447"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.438980"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.438955"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1016\/0092-640X(81)90004-8"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct800503d"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF02401406"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-008-0276-1"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1021\/om700754n"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.71"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1002\/9780470125922.ch1"},{"key":"e_1_2_8_56_1","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1002\/9783527664696.ch4","volume-title":"Fundamental Aspects of chemical Bonding","author":"Frenking G. B.","year":"2014"},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-018-0060-4"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1345"},{"key":"e_1_2_8_59_1","unstructured":"T. C. S. ADF2019 Vrije Universiteit Amsterdam The Netherlands http:\/\/www.scm.com."},{"key":"e_1_2_8_60_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1056"},{"key":"e_1_2_8_61_1","doi-asserted-by":"publisher","DOI":"10.1002\/0471718769.ch7"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c08746"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100641a"},{"key":"e_1_2_8_64_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27277","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,3,1]],"date-time":"2024-03-01T12:35:46Z","timestamp":1709296546000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27277"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12,7]]},"references-count":63,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2024,4,15]]}},"alternative-id":["10.1002\/jcc.27277"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27277","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,12,7]]},"assertion":[{"value":"2023-08-23","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-11-11","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-12-07","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}