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Reliable charge assessment on encapsulated fragment for endohedral systems.

ABSTRACT: A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is applied to endohedral borospherenes X@B39, for which the conventional schemes provide in some cases quite different results. Efficiency of proposed scheme also has been proven for typical fullerene based Sc3N@C80 endohedral complex.

SUBMITTER: Stasyuk AJ

PROVIDER: S-EPMC5811527 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature

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Reliable charge assessment on encapsulated fragment for endohedral systems.

Stasyuk A J AJ Solà M M Voityuk A A AA

Scientific reports 20180213 1

A simple scheme to determine charge distribution in endohedral complexes is suggested. It is based on comparison of inner-shell atomic orbital energies of the encapsulated species to the corresponding energies in reference systems with unambiguously defined charges on X. This robust approach is applied to endohedral borospherenes X@B<sub>39</sub>, for which the conventional schemes provide in some cases quite different results. Efficiency of proposed scheme also has been proven for typical fulle ...[more]

PMID: 29440762

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