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

✍ Scribed by J.F. Hinton; A. Beeler; D. Harpool; R.W. Briggs; A. Pullman

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 356 KB
Volume: 47
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)85004-5

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✦ Synopsis

The binding energy of the Li+ ion to twenty-two molecules with basic functional groups has been calculated using abinitio SCF techniques. The bases studied represent a number of different types of functiona! groups, i.e. -0 Z-N. x. -8-0, -0-, -N:, -eN and -N=. The calculated binding energies compare favorably aith 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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