Nature of the interaction of paramagnetic atoms (A = 4N,4P,3O,3S) with π systems and C60: A theoretical investigation of A⋯C6H6 and endohedral fullerenes A @ C60

Jung Mee Park, P. Tarakeshwar, Kwang S. Kim, Tim Clark

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

The nature of interaction of paramagnetic atoms (A = 4N, 4P, 3O, 3S) with benzene and C60 in the endohedral fullerenes was examined using theoretical calculations. All the calculations were carried out using a single reference unrestricted Hartree-Fock wave function. Theoretical investigations were carried out using semiempirical or density functional methods. The calculated binding energies indicated that these paramagnetic complexes were relatively more stable than the corresponding rare-gas complexes.

Original languageEnglish (US)
Pages (from-to)10684-10691
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number24
DOIs
StatePublished - Jun 22 2002
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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