Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

Author:

Alkan Fahri1234,Dybowski C.1234

Affiliation:

1. Department of Chemistry and Biochemistry

2. University of Delaware

3. Newark

4. USA

Abstract

Accurate computation of 207Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference92 articles.

1. P. G. Harrison , Orgaometallic Compounds of Germanium, Tin, and Lead, Chapman and Hall, London, 1985

2. A. F. Wells , Structural Inorganic Chemistry, Oxford University Press, Oxford, 5th edn, 1984

3. C. Brevard and P.Granger, Handbook of High Resolution Multinuclear NMR, John Wiley & Sons, New York, 1981

4. K. J. D. MacKenzie and M. E.Smith, Multinuclear Solid-State NMR of Inorganic Materials, Pergamon, Amsterdam, 2002

5. Determination of 207Pb2+ chemical shift tensors from precise powder lineshape analysis

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