Theoretical analysis of XANES for aqueous aluminum salt solutions

Shuji Matsuo, Kaori Shirozu, Yuichi Tateishi, Hisanobu Wakita, Takushi Yokoyama

Research output: Chapter in Book/Report/Conference proceedingChapter

6 Citations (Scopus)

Abstract

In order to understand the coordination behavior of Al(III) ions in hydrosphere, discrete variational Xα molecular orbital calculations were performed to analyze Al K-edge XANES spectra for the aqueous solutions of Al(NO3)3·9H2O and Al-EDTA (EDTA = ethylenediaminetetraacetate) complex. As to Al(NO3)3·9H2O, the hydrate structure was presumed to be rather an asymmetric hexahydrated structure than an high-symmetric structure. As to Al-EDTA, the 5-fold coordinated Al-EDTA was concluded to be the coexistence of the pyramidal and trigonal bipyramidal structures in proportion of 4 to 6.

Original languageEnglish
Title of host publicationDV-Xa for advanced nano materials and other interesting topics in materials science
PublisherAcademic Press Inc.
Pages407-417
Number of pages11
ISBN (Print)012034842X, 9780120348428
DOIs
Publication statusPublished - Jan 1 2003

Publication series

NameAdvances in Quantum Chemistry
Volume42
ISSN (Print)0065-3276

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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