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

Zdeněk Slanina, Ludwik Adamowicz

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

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
Volume281
Issue number1
DOIs
StatePublished - Apr 22 1993

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'MNDO study of charged complexes of dodecahedron-shaped C<sub>20</sub> with Li'. Together they form a unique fingerprint.

  • Cite this