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 |
| Publication status | Published - May 5 2000 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
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 journal › Article
}
TY - JOUR
T1 - Computational studies of lithium affinities for zeolitic fragments
AU - Lee, Yi Chia
AU - Curtiss, Larry A.
AU - Ratner, Mark A
AU - Shriver, Duward F.
PY - 2000/5/5
Y1 - 2000/5/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0043189201&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0043189201&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0043189201
VL - 321
SP - 463
EP - 468
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -