Computational studies of lithium affinities for zeolitic fragments

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)463-468
Number of pages6
JournalChemical Physics Letters
Volume321
Issue number5-6
Publication statusPublished - May 5 2000

Fingerprint

Lithium
affinity
lithium
fragments
Sodium
sodium
Molecular orbitals
Silicon
Polyelectrolytes
Cations
molecular orbitals
Substitution reactions
Carbon
substitutes
cations
carbon
silicon

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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.

Computational studies of lithium affinities for zeolitic fragments. / Lee, Yi Chia; Curtiss, Larry A.; Ratner, Mark A; Shriver, Duward F.

In: Chemical Physics Letters, Vol. 321, No. 5-6, 05.05.2000, p. 463-468.

Research output: Contribution to journalArticle

Lee, YC, Curtiss, LA, Ratner, MA & Shriver, DF 2000, 'Computational studies of lithium affinities for zeolitic fragments', Chemical Physics Letters, vol. 321, no. 5-6, pp. 463-468.
Lee, Yi Chia ; Curtiss, Larry A. ; Ratner, Mark A ; Shriver, Duward F. / Computational studies of lithium affinities for zeolitic fragments. In: Chemical Physics Letters. 2000 ; Vol. 321, No. 5-6. pp. 463-468.
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