Computational studies of lithium affinities for zeolitic fragments

Yi Chia Lee; Larry A. Curtiss; Mark A. Ratner; Duward F. Shriver

doi:10.1016/S0009-2614(00)00376-6

Computational studies of lithium affinities for zeolitic fragments

Yi Chia Lee, Larry A. Curtiss, Mark A. Ratner, Duward F. Shriver

Northwestern University

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1 Citation (Scopus)

Abstract

In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H₃Al(OCH₃)_x(OSiH₃) _1-x^- 2T, H₂Al(OCH₃)_x(OSiH₃) _2-x^- 3T, Al(OCH₃)_x(OSiH₃)_4-x^- 5T] that mimic the charge sites in polyelectrolytes. Ab initio molecular orbital methods at different levels of theory are used. The lithium affinities are much larger than the corresponding sodium affinities, indicating stronger interactions between lithium cations and these zeolitic fragments. The substitution of silicon by carbon increases the lithium affinity and the effect is generally larger than in the sodium systems.

Original language	English
Pages (from-to)	463-468
Number of pages	6
Journal	Chemical Physics Letters
Volume	321
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)00376-6
Publication status	Published - May 5 2000

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Lee, Y. C., Curtiss, L. A., Ratner, M. A., & Shriver, D. F. (2000). Computational studies of lithium affinities for zeolitic fragments. Chemical Physics Letters, 321(5-6), 463-468. https://doi.org/10.1016/S0009-2614(00)00376-6

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10.1016/S0009-2614(00)00376-6