Effect of the leaving ligand X on transmetalation of organostannanes (vinylSnR3) with LnPd(Ar)(X) in Stille cross-coupling reactions.: A density functional theory study
Effect of the leaving ligand X on transmetalation of organostannanes (vinylSnR3) with LnPd(Ar)(X) in Stille cross-coupling reactions.: A density functional theory study
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DOI：
10.1021/om0607705
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发表时间：
2006-11-20
期刊：
影响因子：
2.8
通讯作者：
Fairlamb, Ian J. S.
中科院分区：
文献类型：
--
作者：
Ariafard, Alireza;Lin, Zhenyang;Fairlamb, Ian J. S.
用密度泛函理论计算研究了不同离去配体X对有机锡烷（乙烯基SnR（3））与LnPd（Ar）（X）（X = Cl，Br，I）金属转移反应的影响.计算表明，金属转移反应的活化能垒按X = Cl < Br < I的顺序增加。模型膦配体，PH3和PMe3，被用来研究这个过程。已经确定，更多的给电子膦配体显着增加整体transmetalation障碍。
Density functional theory calculations were carried out to study the effect of different leaving ligands X on transmetalation of organostannanes (vinylSnR(3)) 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, PH3 and PMe3, were used to investigate this process. It was established that more electron-donating phosphine ligands significantly increase the overall transmetalation barriers.