Electrochemical Properties and Structure of Multi-Ferrocenyl Phosphorus Thioesters

Molecules. 2020 Feb 19;25(4):939. doi: 10.3390/molecules25040939.

Abstract

The reaction of triferrocenylthiophosphite with elemental sulfur leads to triferrocenyltetrathiophosphate. The molecule of tetrathiophosphate adopts propeller-like all synclinal-conformation of the ferrocenyl fragments respective to the P=S bond. All ferrocenyl groups have nearly ideal eclipsed conformation of the cyclopentadienyl fragments. The Fc3S3P (1), Fc3S3P=O, (2) and Fc3S3P=S (3) demonstrate three reversible and well-separated ferrocenyl-based redox events. The electronic structures of 1-3 have been studied quantum-chemically; the energies and composition of frontier orbitals have been calculated.

Keywords: DFT calculations; cyclic voltammetry; multi-ferrocenyl compounds; phosphorus thioesters; tetrathiophosphate.

MeSH terms

  • Crystallography, X-Ray
  • Iron Compounds / chemistry*
  • Molecular Conformation
  • Phosphorus / chemistry*
  • Sulfur Compounds / chemistry*

Substances

  • Iron Compounds
  • Sulfur Compounds
  • Phosphorus