Initial Report on Molecular and Electronic Structure of Spherical Multiferrocenyl/tin(IV) (Hydr)oxide [(FcSn)12O14(OH)6]X2 Clusters

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• 作者：Pavlo V. Solntsev ; Derrick R. Anderson ; Hannah M. Rhoda ; Rodion V. Belosludov ; Mahtab Fathi-Rasekh ; Eranda Maligaspe ; Nikolay N. Gerasimchuk ; Victor N. Nemykin
• 刊名：Crystal Growth & Design
• 出版年：2016
• 出版时间：February 3, 2016
• 年：2016
• 卷：16
• 期：2
• 页码：1027-1037
• 全文大小：750K
• ISSN：1528-7505

文摘

Two spherical organic–inorganic ferrocene-tin (hydr)oxide clusters of general formula [(FcSn)₁₂O₁₄(OH)₆]X₂ (Fc = ferrocenyl, X = nitroso-dicyanmethanide, DCO^– and benzoylcyanoxime, PCO^– anions) were prepared by the direct hydrolysis of Fc₂SnCl₂ or FcSnCl₃ precursors in the presence of light- and thermally stable Ag(DCO) or Ag(PCO) salts. Molecular structures of FcSnCl₃Py₂ (1), Fc₂SnCl₂Py₂ (2), [(FcSn)₁₂O₁₄(OH)₆](DCO)₂ (3), and [(FcSn)₁₂O₁₄(OH)₆](PCO)₂ (4) were investigated by X-ray crystallography. Density function theory (DFT) and time-dependent density functional theory (TDDFT) calculations were conducted on FcSnCl₃Py₂, Fc₂SnCl₂Py₂, and [(FcSn)₁₂O₁₄(OH)₆]²⁺ compounds in order to elaborate electronic structures and assign transitions in UV–vis spectra of these systems. The DFT and TDDFT calculations suggest that the organometallic substituents in the [(FcSn)₁₂O₁₄(OH)₆]²⁺ core are rather isolated from each other.