Structure of hexa-sulfobutyl fullerenes: A computational study

Zdeněk Slanina, Filip Uhlík, Long Y. Chiang, Ludwik Adamowicz

Research output: Contribution to journalArticle

Abstract

Quantum-chemical computations are reported for hexa-sulfobutyl fullerenes C60((CH2)4SO3H)6 (FC4S). FC4S represent novel water-soluble fullerene derivatives with an enhanced radical scavenging activity and also possible potential for materials science. The computations have been carried out with the standard version of the PM3 semiempirical quantum-chemical method. It is found out that the lowest among the computed eight FC4S species has the structural pattern already observed for C60Cl6. However, a larger-scale search is at present prevented by the demands on computational resources.

Original languageEnglish (US)
Pages (from-to)363-372
Number of pages10
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume10
Issue number4
DOIs
StatePublished - 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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