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

Zdeněk Slanina; Ludwik Adamowicz

doi:10.1016/0166-1280(93)80025-U

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

Zdeněk Slanina, Ludwik Adamowicz

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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, C₂₀^2-, [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 language	English (US)
Pages (from-to)	33-37
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	281
Issue number	1
DOIs	https://doi.org/10.1016/0166-1280(93)80025-U
State	Published - Apr 22 1993

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "MNDO study of charged complexes of dodecahedron-shaped C20 with Li",

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.",

author = "Zden{\v e}k Slanina and Ludwik Adamowicz",

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AU - Slanina, Zdeněk

AU - Adamowicz, Ludwik

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N2 - 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.

AB - 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.

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

Abstract

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