Title

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

Abstract

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.

Department(s)

Chemistry

Document Type

Article

DOI

https://doi.org/10.1021/acs.cgd.5b01568

Keywords

anions, hydrolysis, sandwich compounds, time dependant density functional theory, cluster chemistry

Publication Date

2016

Recommended Citation

Solntsev, Pavlo V., Derrick R. Anderson, Hannah M. Rhoda, Rodion V. Belosludov, Mahtab Fathi-Rasekh, Eranda Maligaspe, Nikolay N. Gerasimchuk, and Victor N. Nemykin. "Initial report on molecular and electronic structure of spherical multiferrocenyl/tin (IV)(Hydr) oxide [(FcSn) 12O14 (OH) 6] X2 clusters." Crystal Growth & Design 16, no. 2 (2016): 1027-1037.

Journal Title

Crystal growth & design

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