2026-10-14T11:39:02Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34003632 2026-09-26T16:05:41Z category_1 category_146 category_8 category_272 category_873 category_734 category_931 category_132 category_135 portal_63 item_type_3 month_year_09_2026

Mechanistic Elucidation of Silylation with Disilane via π‑Allylpalladium Intermediates: Combined Experimentation and Automated Reaction Pathway Exploration Nobuki Katayama (21462305) Yasushi Obora (1566208) Biophysics Space Science Microbiology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Information Systems not elsewhere classified Infectious Diseases Computational Biology density functional theory computational results reveal rational design mechanistic elucidation induced reaction corresponding allylsilane combined experimentation allylpalladium species We report a comprehensive mechanistic study combining experimental investigations, global reaction route mapping (GRRM)/artificial force-induced reaction (AFIR)-based automated reaction path exploration, and density functional theory (DFT) calculations. The computational results reveal that the reaction proceeds via oxidative addition of disilane to a π-allylpalladium species, followed by two successive reductive eliminations to afford the corresponding allylsilane. This study provides mechanistic insights into palladium-catalyzed silylation with disilanes and offers a foundation for the rational design of bond-forming reactions using disilane. 2026-09-26T00:00:00Z Dataset Dataset 10.1021/acs.organomet.6c00281.s002 https://figshare.com/articles/dataset/Mechanistic_Elucidation_of_Silylation_with_Disilane_via_Allylpalladium_Intermediates_Combined_Experimentation_and_Automated_Reaction_Pathway_Exploration/34003632 CC BY-NC 4.0