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
Pages407-417
Number of pages11
Publication statusPublished - Dec 1 2003

Publication series

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

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Matsuo, S., Shirozu, K., Tateishi, Y., Wakita, H., & Yokoyama, T. (2003). Theoretical analysis of XANES for aqueous aluminum salt solutions. In DV-Xa for advanced nano materials and other interesting topics in materials science (pp. 407-417). (Advances in Quantum Chemistry; Vol. 42).