SiMe 4 was used as internal reference for 1H NMR chemical shifts, and 85% H 3PO 4 as external reference for 31P NMR. The NMR spectra were recorded on a Bruker MSL-400 spectrometer ( 1H 400 MHz, 31P 161.7 MHz, 13C 100.6 MHz). All solvents were distilled from sodium/benzophenone and stored under nitrogen before use. Herein we present for the first time X-ray diffraction data of (FcS) 3P and compare it with DFT calculations to show which conformation are preferred for a given ligand.Īll reactions and manipulations were carried out under dry pure N 2 using standard Schlenk techniques. Trithiophosphite has not been studied by X-ray diffraction analysis, although it is of great interest for the construction of complexes with multiferrocene systems. However, to date, XRD data on phosphorus derivatives containing a ferrocenyl substituent at the sulfur atom are presented only in oxidized and sulfurized forms. It is important to know the conformational capabilities of such ligands for construction of such complexes. The use of ferrocene derivatives containing a phosphorus–sulfur bond is a promising direction, since coordination with a metal atom can occur both at the phosphorus and sulfur atoms. It should be noted that with the exception of tertiary phosphines, a relatively small number of trivalent phosphorus derivatives has been used to construct multiferrocene compounds. This makes it possible to realize an almost infinite number of multiferrocene compounds and to select leading compounds for the successful creation of molecular electronic devices. Ī promising approach is the coordination self-assembly of multiferrocene ensembles from ferrocene-containing ligands and metal ions or clusters. Such switchable systems with conjugated organic fragments containing an Fe II/Fe III system were used in organic electronics as molecular switches, optoelectronic materials and in biochemistry as photonic or redox devices. Multiferrocenes are of particular fundamental interest because of their multistep electrochemical and magnetic properties. Chem., 2009, 694, 1623.The design of novel “stimuli-responsive” molecules is a very attractive area in modern chemistry due to a number of various practical applications of such compounds. Fox, Gaussian 16, Revision B.01, Gaussian Inc., Wallingford (CT), 2016. Fox, Gaussian 09, Revision D.01, Gaussian Inc., Wallingford (CT), 2013. Burke, In Computational Inorganic and Bioinorganic Chemistry, Ed. Alt, 2006, 250, № 1–2 ( Special issue: Metallocene Complexes as Catalysts for Olefin Poly merization). Gladysz, 2000, 100 ( Special issue: Frontiers in Metal-catalyzed Polymerization).Ĭoord.
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