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An ab-initio SCF study of the binding of Li+to bases

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
47
Issue
3
Identifiers
DOI: 10.1016/0009-2614(77)85004-5

Abstract

Abstract The binding energy of the Li + ion to twenty-two molecules with basic functional groups has been calculated using ab-initio SCF techniques. The bases studied represent a number of different types of functional groups, i.e. The calculated binding energies compare favorably with the available gas-phase affinities. A comparison of the binding energies with Gutman donor numbers shows partial, but no general correlation. A possible explanation is proposed.

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