Computations of hexa-nitrated and hexa-anilinated fullerenes

Z. Slanina, S. Iida, X. Zhao, L. Y. Chiang, L. Adamowicz, E. Osawa

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Oligo-nitrated and oligo-anilinated C60 derivatives offer various application options and thus, computations of their molecular structures, spectra, and stabilities are needed. The paper reports systematic quantum-chemical semiempirical (PM3, SAM1) computations of the structures, energetics, and vibrations of the hexa-adducts, and relates them to the available experimental data.

Original languageEnglish (US)
Pages (from-to)1101-1102
Number of pages2
JournalSynthetic Metals
Volume121
Issue number1-3
DOIs
StatePublished - Mar 15 2001

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Keywords

  • Fullerenes and derivatives
  • Semi-emperical models and model calculations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Slanina, Z., Iida, S., Zhao, X., Chiang, L. Y., Adamowicz, L., & Osawa, E. (2001). Computations of hexa-nitrated and hexa-anilinated fullerenes. Synthetic Metals, 121(1-3), 1101-1102. https://doi.org/10.1016/S0379-6779(00)01490-9