Titlebook: Nuclear Magnetic Shieldings and Molecular Structure; J. A. Tossell Book 1993 Springer Science+Business Media Dordrecht 1993 NMR.Substituti

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Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application .F, .Si and .S in a wide variety of molecules and molecular systems containing a relatively large number of heavy atoms. Very good agreement has been found between the theoretically determined magnetic shielding properties and those obtained experimentally.

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Correlated and Gauge Invariant Calculations of Nuclear Shielding Constantsigher order electron correlation in the shielding calculations can be made. It is shown how the shielding constants are modified when correlation is computed within the second order polarization propagator approach (SOPPA).

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alabaster

An Origin-Independent Theory for Calculation of NMR Shielding ConstantsA recently developed origin-independent theory for calculation of magnetic shielding constants is reviewed and applied in direct calculations for the first time. Comparisons are made with the usual (origin-dependent) approach in terms of basis set and correlation effects.

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https://doi.org/10.1007/978-94-011-1652-7NMR; Substitution; ab initio calculation; ceramic; chemistry; formation; gas; geochemistry; isotope; metals; m

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Applications of Dipolar NMR Spectroscopy in Characterizing Nitrogen and Phosphorus Shielding Tensorsthe theoretical basis of the technique, results from the authors’ laboratory are presented. Nitrogen shielding tensors in several compounds containing two-coordinate nitrogen functional groups are characterized and compared to those calculated for related model compounds using the localized orbital-local origin (LORG) method.

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