کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418831 | 1506974 | 2007 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: The nature of metal-metal bond of the dimetallocene complexes [M2(η5-C5R5)2] (M = Zn, Cd, Hg; R = H, Me): An energy decomposition analysis The nature of metal-metal bond of the dimetallocene complexes [M2(η5-C5R5)2] (M = Zn, Cd, Hg; R = H, Me): An energy decomposition analysis](/preview/png/5418831.png)
The nature of the metal-metal chemical bond in the dimetallocene sandwich complexes M2(η5-C5Me5)2 (M = Zn, Cd, Hg) and their parent molecules M2(η5-C5H5)2 have been investigated using an energy decomposition analysis (EDA) at BP86/TZ2P level. Quantitative bonding analysis results show that both the bond dissociation energy (BDE) and ÎEint values follow the same trend for the metals Zn > Hg > Cd. The metal-metal bonds have slightly more attractive contributions from classical electrostatic interactions than the attractive orbital interactions. The covalent bonding in metal-metal is mainly from a1(Ï) orbital interactions. Hg-Hg bond is slightly shorter than Cd-Cd bond, as a result of a remarkable difference of orbital interactions ÎEorb. The results give a deep and unambiguous insight into the nature of the chemical interactions in transition metals nonpolar bonding dimetallocene complexes.
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 127-132