{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["11(1)"],"submitter":["Zhong JF"],"pubmed_abstract":["Density functional theory (DFT) was employed to systematically elucidate the mechanism of the palladium-catalyzed [2 + 2 + 1] spiroannulation between 1,2-dihaloarenes, alkynes, and 2-naphthol. It is found the reaction undergoes a series of key steps, including C-I oxidative addition, alkyne insertion, C-(sp<sup>2</sup>)-H activation, C-C coupling, C-Br oxidative addition, O-H activation, and reductive elimination, ultimately culminating in the formation of the spirocyclic product <b>P</b> (<b>Pa</b>/<b>Pb1</b>/<b>Pb2</b>). The final reductive elimination and spiroannulation process is confirmed to be the rate-determining step (RDS) under default conditions (K<sub>3</sub>PO<sub>4</sub> as the base additive and dppp as the ligand), with a free energy barrier of 33.1 kcal·mol<sup>-1</sup> at "],"journal":["ACS omega"],"pagination":["980-994"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12809289"],"repository":["biostudies-literature"],"pubmed_title":["Base-Regulated Spiroannulation: Insights into the Palladium-Catalyzed [2 + 2 + 1] Annulation of 1,2-Dihaloarenes, Alkynes, and 2‑Naphthol."],"pmcid":["PMC12809289"],"pubmed_authors":["Hu ZT","Feng XY","Duan LF","Shi YB","Zhong JF","Mu WH","Li JY","Liu G"],"additional_accession":[]},"is_claimable":false,"name":"Base-Regulated Spiroannulation: Insights into the Palladium-Catalyzed [2 + 2 + 1] Annulation of 1,2-Dihaloarenes, Alkynes, and 2‑Naphthol.","description":"Density functional theory (DFT) was employed to systematically elucidate the mechanism of the palladium-catalyzed [2 + 2 + 1] spiroannulation between 1,2-dihaloarenes, alkynes, and 2-naphthol. It is found the reaction undergoes a series of key steps, including C-I oxidative addition, alkyne insertion, C-(sp<sup>2</sup>)-H activation, C-C coupling, C-Br oxidative addition, O-H activation, and reductive elimination, ultimately culminating in the formation of the spirocyclic product <b>P</b> (<b>Pa</b>/<b>Pb1</b>/<b>Pb2</b>). The final reductive elimination and spiroannulation process is confirmed to be the rate-determining step (RDS) under default conditions (K<sub>3</sub>PO<sub>4</sub> as the base additive and dppp as the ligand), with a free energy barrier of 33.1 kcal·mol<sup>-1</sup> at ","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Jan","modification":"2026-06-06T16:07:36.824Z","creation":"2026-06-02T03:11:12.364Z"},"accession":"S-EPMC12809289","cross_references":{"pubmed":["41552458"],"doi":["10.1021/acsomega.5c08037"]}}