{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,10]],"date-time":"2026-04-10T08:55:18Z","timestamp":1775811318362,"version":"3.50.1"},"reference-count":73,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T00:00:00Z","timestamp":1760400000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T00:00:00Z","timestamp":1760400000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22401089"],"award-info":[{"award-number":["22401089"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22271034"],"award-info":[{"award-number":["22271034"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22401088"],"award-info":[{"award-number":["22401088"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22501069"],"award-info":[{"award-number":["22501069"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002855","name":"Ministry of Science and Technology of the People's Republic of China","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002855","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["aces.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry \u0097 An Asian Journal"],"published-print":{"date-parts":[[2025,12]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The density functional theory (DFT) study reveals a novel mechanism for Pd\u2010catalyzed C(sp\n                    <jats:sup>2<\/jats:sup>\n                    )\u2212H activation through an unconventional outer\u2010sphere deprotonation pathway. The canonical\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010hydride elimination in alkenyl\u2010Pd systems has been unequivocally demonstrated to be both kinetically and thermodynamically unfavorable. Our computational analysis reveals this energetic penalty stems from three key factors: (1) increased ring strain in the four\u2010membered transition state, (2) stronger Pd\u2010C bonding due to \u03c0\u2010backdonation in alkenyl\u2010Pd species, and (3) thermodynamic instability of the resulting Pd\u2010H intermediate. This work elucidates a general mechanism for overcoming the longstanding challenge of\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010C(sp\n                    <jats:sup>2<\/jats:sup>\n                    )\u2212H activation in alkenyl\u2010metal systems, providing new insights for future development of C\u2013H functionalization reactions.\n                  <\/jats:p>","DOI":"10.1002\/asia.202500874","type":"journal-article","created":{"date-parts":[[2025,10,15]],"date-time":"2025-10-15T04:43:36Z","timestamp":1760503416000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Unconventional\n                    <i>\u03b2<\/i>\n                    \u2010Hydride Elimination in Pd\u2010Catalyzed Migratory Cyclization: A Theoretical Study of Outer\u2010Sphere C(sp\n                    <sup>2<\/sup>\n                    )\u2013H Activation"],"prefix":"10.1002","volume":"20","author":[{"given":"Lin","family":"Zhang","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering Chongqing Key Laboratory of Chemical Theory and Mechanism Chongqing University  Chongqing 401331 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ya\u2010Nan","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Chongqing Key Laboratory of Chemical Theory and Mechanism Chongqing University  Chongqing 401331 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shihan","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Chemistry and Molecular Sciences Henan University  Kaifeng Henan 475004 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wenxuan","family":"Lin","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Chongqing Key Laboratory of Chemical Theory and Mechanism Chongqing University  Chongqing 401331 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Haohua","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Antiviral Drugs Pingyuan Laboratory Henan Normal University  Xinxiang Henan 453007 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1097-8526","authenticated-orcid":false,"given":"Ruopeng","family":"Bai","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Chongqing Key Laboratory of Chemical Theory and Mechanism Chongqing University  Chongqing 401331 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2328-0020","authenticated-orcid":false,"given":"Yu","family":"Lan","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Chongqing Key Laboratory of Chemical Theory and Mechanism Chongqing University  Chongqing 401331 P. R. China"},{"name":"College of Chemistry and Molecular Sciences Henan University  Kaifeng Henan 475004 P. R. China"},{"name":"State Key Laboratory of Antiviral Drugs Pingyuan Laboratory Henan Normal University  Xinxiang Henan 453007 P. R. China"},{"name":"State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical Engineering Nanjing University  Nanjing 210093 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5977-8368","authenticated-orcid":false,"given":"Kangbao","family":"Zhong","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Antiviral Drugs Pingyuan Laboratory Henan Normal University  Xinxiang Henan 453007 P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,10,14]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CS00075D"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8CS00036K"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11426\u2010014\u20105130\u2010y"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b00714"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010018\u201003341\u20106"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201711221"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CS00895A"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3cs60020c"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.2c00888"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010023\u201044578\u20100"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b01713"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.3866\/PKU.WHXB201810052"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5CS90054A"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4CS01152J"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4CS00408F"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5CS00165J"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00220"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202410806"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.5b02828"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201500290"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.7b00151"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0302937"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1261232"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja802533u"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201602224"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b01020"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202306581"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.4c01131"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900315k"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b06994"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja4109616"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c10754"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570\u2010018\u20100001\u20102"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c05479"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8DT00015H"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.5c00799"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5CC00650C"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b02085"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010025\u201057437\u2010x"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ol102974k"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo051394l"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b10883"},{"key":"e_1_2_8_43_1","first-page":"12","author":"Zhang G.","year":"2021","journal-title":"Nat. Commun."},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.adi8997"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-58633-5"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cclet.2021.10.010"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cclet.2023.108339"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00075"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c02522"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3QO00723E"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200806273"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1cs90010b"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900184e"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar200185g"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/om061189b"},{"key":"e_1_2_8_56_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja010534f"},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp063552y"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp305876r"},{"key":"e_1_2_8_59_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560290320"},{"key":"e_1_2_8_60_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009\u20102614(83)80005\u20100"},{"key":"e_1_2_8_61_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci034033k"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp052021r"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1109\/MEI.2004.1367512"},{"key":"e_1_2_8_64_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_8_65_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_8_66_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"e_1_2_8_67_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2065267"},{"key":"e_1_2_8_68_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214\u2010007\u20100401\u20108"},{"key":"e_1_2_8_69_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009\u20102614(96)00349\u20101"},{"key":"e_1_2_8_70_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.474659"},{"key":"e_1_2_8_71_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096\u2010987X(199803)19:4<404::AID\u2010JCC3>3.0.CO;2\u2010W"},{"key":"e_1_2_8_72_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_8_73_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263\u20107855(96)00018\u20105"}],"container-title":["Chemistry \u2013 An Asian Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/asia.202500874","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/asia.202500874","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/asia.202500874","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,10]],"date-time":"2026-04-10T07:59:23Z","timestamp":1775807963000},"score":1,"resource":{"primary":{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/10.1002\/asia.202500874"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,14]]},"references-count":73,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2025,12]]}},"alternative-id":["10.1002\/asia.202500874"],"URL":"https:\/\/doi.org\/10.1002\/asia.202500874","archive":["Portico"],"relation":{},"ISSN":["1861-4728","1861-471X"],"issn-type":[{"value":"1861-4728","type":"print"},{"value":"1861-471X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,14]]},"assertion":[{"value":"2025-08-21","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-10-02","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-10-14","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e00874"}}