Chalcanthrene-fullerene complexes: A theoretical study

A. F. Jalbout*, Ali Jameel Hameed, I. Jimenez-Fabian, Medhat Ibrahim, A. de Leon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

In this work we have considered a series of 10 chalcanthrenes-fullerene complexes that were studied by the BLYP density functional theory (DFT) approach. A complete series of chalcanthrenes (C12H8XY, in which X, Y = O, S, Se, Te) where computed in several combinations in order to demonstrate the effect of structural changes on the electronic properties of the complexes under consideration. The optimized geometries, dissociation energies, and vibrational spectra of the chalcanthrenes-fullerene complexes are reported.

Original languageEnglish
Pages (from-to)216-220
Number of pages5
JournalJournal of Organometallic Chemistry
Volume693
Issue number2
DOIs
StatePublished - 15 Jan 2008
Externally publishedYes

Keywords

  • BLYP
  • Chalcanthrenes
  • Frequencies
  • Fullerenes
  • Interaction energies
  • Structures

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