Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory.

A sum-over-states perturbation theory is combined with d. functional methodol. (SOS-DFPT) and is applied to NMR shielding tensor calcns. Individual gauges for localized orbitals (IGLO) were used. Different types of approxns. for the energy difference of the ground and excited states are compared. The calcns. were carried out using a modified version of the deMon program. The results of NMR shielding tensor calcns. using SOS-DFPT are in good agreement with those of the best post-Hartree-Fock approaches and also with exptl. data. Results are presented for a no. of org. and inorg. compds. (including transition metal complexes) and for a model dipeptide. [on SciFinder(R)]

Références

Titre
Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory.
Type de publication
Article de revue
Année de publication
1994
Revue
J. Am. Chem. Soc.
Volume
116
Pagination
5898–5908
ISSN
0002-7863
Soumis le 12 avril 2018