Phosphaethyne polymers are analogues of cis-polyacetylene and graphane

Tibor Höltzl, T. Veszprémi, Minh Tho Nguyen

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Spontaneous and rapid polymerization of phosphaethyne was previously observed, however the crystal structure and electronic properties of the polymer have not been studied in detail. In the present work, we investigated the stability and electronic structure of the polymers based on phosphaethyne, which were studied using density functional methods and compared with those of the polymers of acetylene (cis-polyacetylene and graphane) and phosphorus (black phosphorus allotrope). Similar to the reference compounds, the graphane-like layer structure of poly-phosphaethyne is considerably more thermodynamically stable than the oligomers and has no unsaturated chemical bonds; hence it can be synthesized. This also opens the way to chemically modify and fine-tune the properties of graphane by synthetically incorporating poly-phosphaethyne units in the layer structure. We would propose that when using appropriate reaction conditions, graphane-like structures can be prepared by polymerization of phosphaethyne.

Original languageEnglish
Pages (from-to)1173-1179
Number of pages7
JournalComptes Rendus Chimie
Volume13
Issue number8-9
DOIs
Publication statusPublished - Aug 2010

Fingerprint

Polyacetylenes
Polymers
Phosphorus
Polymerization
Acetylene
Chemical bonds
Oligomers
Electronic properties
Electronic structure
Crystal structure

Keywords

  • DFT calculations
  • Graphane
  • Phosphaethyne polymers
  • Polyacetylenes
  • Polyphosphaethynes

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Phosphaethyne polymers are analogues of cis-polyacetylene and graphane. / Höltzl, Tibor; Veszprémi, T.; Nguyen, Minh Tho.

In: Comptes Rendus Chimie, Vol. 13, No. 8-9, 08.2010, p. 1173-1179.

Research output: Contribution to journalArticle

Höltzl, Tibor ; Veszprémi, T. ; Nguyen, Minh Tho. / Phosphaethyne polymers are analogues of cis-polyacetylene and graphane. In: Comptes Rendus Chimie. 2010 ; Vol. 13, No. 8-9. pp. 1173-1179.
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