Ab initio 27Al NMR chemical shift calculation for the clusters of Al(OH)4-, Al(OH)52- and Al(OH)63-

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Abstract

The effect of coordination number on 27Al NMR chemical shift was studied using ab initio molecular orbital calculation. In order to mimic Al of four-, five-and six-coordinations Al, the clusters of Al(OH)4-, Al(OH)52- and Al(OH)63- were employed for the calculation. The obtained shifts for Al(OH)4-, Al(OH)52- and Al(OH)63- were +70.3, +31.5 and -3.9 ppm, respectively, and were in reasonable agreement with observed shifts of Al-containing oxides. Present calculation supports the assignment of + 30 ppm peak observed in aluminosilicate glasses as five-coordination state. Ab initio molecular orbital calculation can be used to establish the correlation between local structure and NMR chemical shift of Al-containing materials.

Original languageEnglish
Pages (from-to)91-92
Number of pages2
JournalJournal of the Ceramic Society of Japan
Volume105
Issue number1
Publication statusPublished - Jan 1 1997

Keywords

  • Al NMR
  • Chemical shift
  • Coordination state
  • Molecular orbital calculation

ASJC Scopus subject areas

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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