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Calculation of NMR parameters in ionic solids by an improved self-consistent embedded cluster method.

Johannes Weber1, Jörn Schmedt Auf der Günne

  • 1Department of Chemistry and Biochemistry, Ludwig-Maximilians-Universität, D-81377 Munich, Germany.

Physical Chemistry Chemical Physics : PCCP
|January 13, 2010
PubMed
Summary

A new Extended Embedded Ion Method (EEIM) accurately calculates NMR properties in crystals without empirical parameters. This method improves upon the Embedded Ion Method (EIM), enabling new signal assignments in magnesium phosphates.

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Area of Science:

  • Computational Chemistry
  • Solid-State Physics
  • Nuclear Magnetic Resonance (NMR) Spectroscopy

Background:

  • Existing cluster models for calculating NMR properties in non-conducting crystals have limitations.
  • The Embedded Ion Method (EIM) uses empirical parameters and has deficiencies related to cluster boundaries and charge.

Purpose of the Study:

  • Introduce a new, parameter-free method, the Extended Embedded Ion Method (EEIM), for calculating NMR properties.
  • Address limitations of previous cluster models and improve accuracy in predicting NMR parameters.

Main Methods:

  • Developed the EEIM by embedding a quantum chemically treated part in a self-consistent Madelung potential.
  • Investigated the influence of cluster boundary and charge to understand EIM deficiencies.
  • Utilized hybrid DFT (mPW1PW) with atomic basis sets for the quantum part of clusters.

Main Results:

  • EEIM shows improved agreement with experimental NMR data compared to EIM.
  • Successfully compared (19)F and (31)P shielding tensors in NaF and magnesium phosphates with solid-state MAS NMR.
  • Enabled new signal assignments for P-sites in various magnesium phosphate compounds.

Conclusions:

  • EEIM offers a more accurate and reliable approach for calculating NMR properties in non-conducting crystals.
  • The method is suitable for crystals with highly charged ions and covalent networks.
  • Established conversion equations between calculated magnetic shieldings and experimental chemical shifts.