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A molecular orbital study of the bonding in complexes of lithium with polynuclear aromatic hydrocarbons (1985)

Morton-Blake, D. A. ; Corish, J. ; Bénière, F.

Springer

Theoretical chemistry accounts 68 (1985), S. 389-405

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Details

ISSN: 1432-2234

Schlagwort(e): Polynuclear aromatic hydrocarbons ; Lithium π complexes ; Graphite-lithium intercalates ; Barriers to migration ; Charge transfer

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract In a preliminary investigation of the bonding between the sub-lattices of lithium and of graphite in intercalation compounds, molecular orbital calculations are performed on systems of Li atoms π complexed to one or both sides of polynuclear aromatic hydrocarbons. Energy wells calculated reveal possible sites offered to the Li atoms above the aromatic plane to form complexes in both central and edge regions of the molecule. The influence of additional complexed Li atoms on the migratory tendency of a given Li atom is also investigated, and observations made on the effect of the complexed Li atoms on the C-C bonds of the hydrocarbon.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00529059

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