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

Two spherical organic–inorganic ferrocene-tin (hydr)oxide clusters of general formula [(FcSn) 12 O 14 (OH) 6 ]X 2 (Fc = ferrocenyl, X = nitroso-dicyanmethanide, DCO – and benzoylcyanoxime, PCO – anions) were prepared by the direct hydrolysis of Fc 2 SnCl 2 or FcSnCl 3 precursors in the presence of light- and thermally stable Ag(DCO) or Ag(PCO) salts. Molecular structures of FcSnCl 3 Py 2 ( 1 ), Fc 2 SnCl 2 Py 2 ( 2 ), [(FcSn) 12 O 14 (OH) 6 ](DCO) 2 ( 3 ), and [(FcSn) 12 O 14 (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 FcSnCl 3 Py 2, Fc 2 SnCl 2 Py 2, and [(FcSn) 12 O 14 (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) 12 O 14 (OH) 6 ] 2+ core are rather isolated from each other.