Initial Report on Molecular and Electronic Structure of Spherical Multiferrocenyl/tin(IV) (Hydr)oxide [(FcSn)12O14(OH)6]X2 Clusters
| Autor: | Nikolay Gerasimchuk, Victor N. Nemykin, Eranda Maligaspe, Rodion V. Belosludov, Derrick R. Anderson, Hannah M. Rhoda, Pavlo V. Solntsev, Mahtab Fathi-Rasekh |
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| Rok vydání: | 2016 |
| Předmět: |
010405 organic chemistry
Inorganic chemistry Oxide chemistry.chemical_element General Chemistry Time-dependent density functional theory Electronic structure 010402 general chemistry Condensed Matter Physics 01 natural sciences Spectral line 0104 chemical sciences Hydrolysis chemistry.chemical_compound chemistry Physical chemistry General Materials Science Density functional theory Tin |
| Zdroj: | Crystal Growth & Design. 16:1027-1037 |
| ISSN: | 1528-7505 1528-7483 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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