Exploration of Novel α,ω‐Substituted Diphosphatrisilanes by Combining Experimental Methods and DFT Calculations

Gernot Paul Weinberger, Florian Sommer, Ana Torvisco Gomez, Roland Fischer, Michaela Flock*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The novel diphosphatrisilanes {(R2P‐Si(SiMe3)2‐)2‐SiMe2} [R = Ph, H] and the cyclophosphatrisilabutanes {R–PSi3} [R = H, SiMe3] have been prepared via salt metathesis reactions between phosphanides and 2,4‐dihalogenated pentasilanes and characterized via NMR spectroscopy. The experimental results were supported by DFT calculations. Although P–Si bond formation was observed in all cases, the outcome of the reactions varied depending on the nature of ligands on the phosphanides, forming either linear diphosphatrisilanes or cyclic phosphatrisilacyclobutanes. DFT studies were performed to get a better understanding of the reactions. The precursor silanes were fully characterized using NMR spectroscopy and single‐crystal X‐ray diffraction and offer interesting building blocks. In addition, a modified route for the synthesis of P(TMS)3 was successfully carried out, achieving high yields of up to 73 %, circumventing the use of white phosphorus and phosphine gas during the reaction.
Original languageEnglish
Pages (from-to)3778-3785
Number of pages8
JournalEuropean Journal of Inorganic Chemistry
Issue number39
Early online date3 Sept 2020
Publication statusPublished - 22 Oct 2020


  • Phosphorus, Silanes, Structure elucidation, ab initio calculations
  • Silanes
  • Synthesis design
  • Phosphorus
  • Ab initio calculations
  • Structure elucidation

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)


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