MNDO study of charged complexes of dodecahedron-shaped C20 with Li

Zdeněk Slanina, Ludwik Adamowicz

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18 Scopus citations


Singly charged complexes of dodecadedron-shaped C20 with Li were studied by means of the MNDO semiempirical method and optimal structures, energies and harmonic vibrations were obtained for C20, C202-, [C20·Li]+ and [C20·Li]-. Two locations of the Li atom were treated (external and internal) and the external complexes were found to be thermodynamically more stable by at least 600 kJ mol-1. The internal location is, however, kinetically stabilized by a potential barrier of about 1000 kJ mol-1. The interactions with the Li atom do not produce substantial changes in the cage geometry, but they can be well seen in the vibrational patterns.

Original languageEnglish (US)
Pages (from-to)33-37
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Issue number1
StatePublished - Apr 22 1993

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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