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
    DOIs
    Publication statusPublished - 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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