Stabilization of reactive sp carbon chains

Pilarisetty Tarakeshwar, Moreno Meneghetti, Jun Wu, Robert Lloyd Whetten, Miguel José Yacaman, Peter R. Buseck

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

We describe a novel strategy for stabilizing the long-elusive, condensed-state materials consisting of sp carbon chains. High-level ab initio calculations indicate that covalent attachment of such carbon chains to gold thiolate clusters stabilizes the cumulenic (double bonded [dbnd]C[dbnd]C[dbnd]C[dbnd]) form, whereas a non-covalent interaction stabilizes the polyynic (alternating single/triple bonded –C[tbnd]C–C[tbnd]C-) form. The Raman-active CC stretching mode is a sensitive probe of these bonding differences. This mode occurs at the same frequencies as that of isolated polyynes in non-covalent complexes, but it appears at lower wavenumbers in the covalent complexes. The current work provides a new direction for the synthesis and stabilization of materials containing sp carbon chains.

Original languageEnglish (US)
Article number118493
JournalCarbon
Volume215
DOIs
StatePublished - Nov 2023

Keywords

  • Cumulenes
  • DFT calculations
  • Gold thiolates
  • Polyynes
  • Pseudocarbyne
  • Raman spectroscopy

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science

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