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Title: Computational studies of lithium affinities containing zeolitic fragments.

Abstract

In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H{sub 3}Al(OCH{sub 3}){sub x}(OSiH{sub 3}){sub 1-x}{sup -} 2T, H{sub 2}Al(OCH{sub 3}){sub x}(OSiH{sub 3}){sub 2-x}{sup -} 3T, Al(OCH{sub 3}){sub x}(OSiH{sub 3}){sub 4-x}{sup -} 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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); OUS
OSTI Identifier:
942778
Report Number(s):
ANL/CHM/JA-34539
Journal ID: ISSN 0009-2614; CHPLBC; TRN: US200922%%592
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Chem. Phys. Lett.
Additional Journal Information:
Journal Volume: 321; Journal Issue: 5-6 ; May 5, 2000; Journal ID: ISSN 0009-2614
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ZEOLITES; LITHIUM; AFFINITY; MOLECULAR ORBITAL METHOD; SILICON; SODIUM; CARBON

Citation Formats

Lee, Y.-C., Curtiss, L. A., Ratner, M. A., Shriver, D. F., Chemistry, and Northwestern Univ. Computational studies of lithium affinities containing zeolitic fragments.. United States: N. p., 2000. Web. doi:10.1016/S0009-2614(00)00376-6.
Lee, Y.-C., Curtiss, L. A., Ratner, M. A., Shriver, D. F., Chemistry, & Northwestern Univ. Computational studies of lithium affinities containing zeolitic fragments.. United States. doi:10.1016/S0009-2614(00)00376-6.
Lee, Y.-C., Curtiss, L. A., Ratner, M. A., Shriver, D. F., Chemistry, and Northwestern Univ. Fri . "Computational studies of lithium affinities containing zeolitic fragments.". United States. doi:10.1016/S0009-2614(00)00376-6.
@article{osti_942778,
title = {Computational studies of lithium affinities containing zeolitic fragments.},
author = {Lee, Y.-C. and Curtiss, L. A. and Ratner, M. A. and Shriver, D. F. and Chemistry and Northwestern Univ.},
abstractNote = {In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H{sub 3}Al(OCH{sub 3}){sub x}(OSiH{sub 3}){sub 1-x}{sup -} 2T, H{sub 2}Al(OCH{sub 3}){sub x}(OSiH{sub 3}){sub 2-x}{sup -} 3T, Al(OCH{sub 3}){sub x}(OSiH{sub 3}){sub 4-x}{sup -} 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.},
doi = {10.1016/S0009-2614(00)00376-6},
journal = {Chem. Phys. Lett.},
issn = {0009-2614},
number = 5-6 ; May 5, 2000,
volume = 321,
place = {United States},
year = {2000},
month = {5}
}