کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418359 | 1506956 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and energy decomposition analysis of metal-metal bonding in [PhM-MPh] and [ClM-MCl] (MÂ =Â Zn, Cd, Hg)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structure and energy decomposition analysis of metal-metal bonding in [PhM-MPh] and [ClM-MCl] (MÂ =Â Zn, Cd, Hg) Structure and energy decomposition analysis of metal-metal bonding in [PhM-MPh] and [ClM-MCl] (MÂ =Â Zn, Cd, Hg)](/preview/png/5418359.png)
چکیده انگلیسی
The metal-metal bonding in the title compounds have been investigated with the help of energy decomposition analysis at the DFT/TZ2P level. The optimized Zn-Zn and Cd-Cd bond distances in model compounds [Ph2M2] (M = Zn, Cd) are slightly longer than the experimental values in [R2M2][R=C6H3-2,6-(C6H3-2,6-Pr2i)2]. The calculated data show that bond dissociation energies (âBDE) for Zn-Zn bonds â53.99 kcal/mol in [Ph2Zn2] and â59.41 kcal/mol in [Cl2Zn2] are greater amongst the compounds under study. In addition, [Cl2M2] is found to have a bonding energy slightly larger than those in [Ph2M2]. The values of interaction energy, ÎEint, electrostatic interactions, ÎEelstat, and orbital interactions, ÎEorb are arranged in the following order: Zn > Hg > Cd. There are strong electrostatic attractions between metals, with ÎEelstat (â69.23 to â103.55 kcal/mol). The electrostatic attractions, ÎEelstat are always greater than the orbital interactions, ÎEorb. The M-M bonding has more than half ionic character (53-62%). The reason for the large electrostatic interactions is the anisotropic charge distribution at the metal atom. The results demonstrate clearly that the atomic partial charges cannot be taken as a measure of the electrostatic interactions between the atoms. The orbital interactions are relatively weaker in the cadmium-cadmium bond than in the mercury-mercury bond, whereas the Cd-Cd bond distances are longer than the Hg-Hg bond distances. We want to point out that the values of ÎEorb is not simply a function of the interatomic distances.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 823, Issues 1â3, 1 December 2007, Pages 59-64
Journal: Journal of Molecular Structure: THEOCHEM - Volume 823, Issues 1â3, 1 December 2007, Pages 59-64
نویسندگان
Krishna K. Pandey,