{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T14:10:00Z","timestamp":1789135800715,"version":"build-2803163510"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"36","license":[{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22473063"],"award-info":[{"award-number":["22473063"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Haihe Laboratory of Sustainable Chemical Transformations"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,11]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The mechanism of Ni\u2013Al bimetallic-catalyzed selective meta-C(sp2)\u2013H bond alkenylation of pyridine has been investigated using DFT calculations. The reaction constructs macrocyclic intermediates using a bifunctional NHC ligand and a pyridine substrate, which selectively generates the meta-C(sp2)\u2013H alkenylated pyridine products. Calculations show that the pyridine meta-C(sp2)\u2013H bond activation involves a ligand-to-ligand hydrogen transfer (LLHT) mechanism, rather than a stepwise oxidative addition mechanism, and the rate-determining step of the reaction is the reductive elimination process. In addition, to disclose the regioselectivity for the C(sp2)\u2013H bond alkenylation, the reaction mechanisms for the disfavored pyridine para-C(sp2)\u2013H and ortho-C(sp2)\u2013H alkenylation reactions have also been calculated. It was found that the rate-determining step for both the para- and ortho-substituted pathways is likewise the reductive elimination process. Studies reveal that the regioselectivity is governed by the stability of macrocyclic templates regulated by appropriate levels of ring strain.<\/jats:p>","DOI":"10.1021\/acs.joc.6c00879","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T05:35:11Z","timestamp":1788327311000},"page":"12127-12137","source":"Crossref","is-referenced-by-count":0,"title":["DFT Study of Ni\u2013Al\nBimetallic-Catalyzed Selective\n                    <i>meta-<\/i>\n                    C(sp2)\u2013H Alkenylation of Pyridine:\nMechanism and Regioselectivity"],"prefix":"10.1021","volume":"91","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9857-7630","authenticated-orcid":true,"given":"Ailin","family":"Gao","sequence":"first","affiliation":[{"name":"Nankai University , , ,","place":["Tianjin, P. R. China, 300071"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiaxin","family":"Lu","sequence":"additional","affiliation":[{"name":"Nankai University , , ,","place":["Tianjin, P. R. China, 300071"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qing","family":"Li","sequence":"additional","affiliation":[{"name":"Kashi University , , ,","place":["Kashi, P. R. China, 844000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhenfeng","family":"Shang","sequence":"additional","affiliation":[{"name":"Nankai University , , ,","place":["Tianjin, P. R. China, 300071"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3510-3267","authenticated-orcid":true,"given":"Xiufang","family":"Xu","sequence":"additional","affiliation":[{"name":"Nankai University , , ,","place":["Tianjin, P. R. 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