On the Structure of 尾-Molybdenum Dichloride

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• 作者：Frederic Poineau ; Erik V. Johnstone ; Philippe F. Weck ; Eunja Kim ; Steven D. Conradson ; Alfred P. Sattelberger ; Kenneth R. Czerwinski
• 刊名：Inorganic Chemistry
• 出版年：2012
• 出版时间：May 7, 2012
• 年：2012
• 卷：51
• 期：9
• 页码：4965-4971
• 全文大小：470K
• 年卷期：v.51,no.9(May 7, 2012)
• ISSN：1520-510X

文摘

The structure of 尾-molybdenum dichloride is compared with that of TcCl₂ using EXAFS spectroscopy. For TcCl₂, the Tc atom is surrounded by Tc atoms at 2.13(2), 3.45(3), 3.79(4), and 4.02(4) 脜. For 尾-MoCl₂, the Mo is surrounded by Mo atoms at 2.21(2), 2.91(3), and 3.83(4) 脜. The latter distances are consistent with the presence of an [Mo₄Cl₁₂] unit in the solid state, one constituted by two triply Mo鈥揗o-bonded [Mo₂Cl₈] units. First-principles calculations show that 尾-MoCl₂ with the TcCl₂ 鈥渟tructure type鈥?is less stable than 伪-MoCl₂ (Mo₆Cl₁₂) or [Mo₄Cl₁₂] edge-sharing clusters.