Ariafard, AlirezaLin, ZhenyangFairlamb, Ian J.S.2025-05-302025-05-300276-7333ORCID:/0000-0003-2383-6380/work/163628695http://www.scopus.com/inward/record.url?scp=33845305816&partnerID=8YFLogxKhttps://hdl.handle.net/1885/733755151Density functional theory calculations were carried out to study the effect of different leaving ligands X on transmetalation of organostannanes (vinylSnR3) with LnPd(Ar)(X) (X = Cl, Br, I), an important step found in Stille cross-coupling processes. The calculations indicate that the overall activation barriers for the transmetalation process increase in the following order: X = Cl < Br < I. The model phosphine ligands, PH 3 and PMe3, were used to investigate this process. It was established that more electron-donating phosphine ligands significantly increase the overall transmetalation barriers.7enEffect of the leaving ligand X on transmetalation of organostannanes (vinylSnR<sub>3</sub>) with L<sub>n</sub>Pd(Ar)(X) in stille cross-coupling reactions. A density functional theory study2006-11-2010.1021/om060770533845305816