کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1325800 | 1499943 | 2010 | 6 صفحه PDF | دانلود رایگان |
A computational study with Becke3LYP of DFT was carried out to investigate the ligand exchange reaction mechanisms of Cp(CO)FeH(EEt3)(E′Et3) with (HEEt3) (E, E′ = Si, Ge, Sn). The full ligand exchange reactions were computed, starting from the reductive elimination and then followed by the oxidative addition. The reductive elimination of HEEt3 from the Fe(IV) center takes place more readily in the order Et3Si–H > Et3Ge–H ≫ Et3Sn–H. There are several reasons for the order: (i) the thermodynamic stability of the corresponding products, (ii) the order of bond binding energy: Et3Si–H > Et3Ge–H > Et3Sn–H, (iii) the order of the interaction of E–H: Et3Si–H > Et3Ge–H > Et3Sn–H.
A computational study with Becke3LYP of DFT was carried out to investigate the ligand exchange reaction mechanisms of Cp(CO)FeH(EEt3)(E′Et3) with (HEEt3) (E, E′ = Si, Ge, Sn).Figure optionsDownload as PowerPoint slide
Journal: Journal of Organometallic Chemistry - Volume 695, Issues 12–13, 1 June 2010, Pages 1682–1687