Fullerene-Benzene purple and yellow clusters: Theoretical and experimental studies

Megan P. Lundgren, Sakiba Khan, Aysegul K. Baytak, Arshad Khan

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Fullerene (FR, C60) gives a purple colored solution almost instantly when benzene is added to it. Interestingly, this purple solution turns yellow in about 7 weeks and remains yellow afterwards. The concentration of the purple complex increases with temperature indicating its formation kinetically favored, which transforms into a more stable yellow complex very slowly with time. The geometry optimization by density functional theory (DFT) followed by spectra (TD-DFT method) calculations suggest that the purple and yellow complexes are due to clusters of six benzene molecules arranged vertically and horizontally respectively around the FR molecule.

Original languageEnglish (US)
Pages (from-to)75-79
Number of pages5
JournalJournal of Molecular Structure
StatePublished - Nov 5 2016

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry


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