14,15N NMR shielding constants from density functional theory

Fadda, Elisa, Casida, Mark E. and Salahub, Dennis R. (2003) ^14,15N NMR shielding constants from density functional theory. Journal of Physical Chemistry A, 107 (46), 9924-9930. (doi:10.1021/jp0346099).

Record type: Article

Abstract

The prediction of nuclear magnetic resonance (NMR) shielding parameters for the N atom represents a particularly difficult task for most of the Hartree-Fock (HF)-based or density functional theory (DFT)-based methodologies. In fact, for some molecular systems, the effect of the presence of a lone pair and multiple bonds on the N atom makes the use of higher correlated methods absolutely necessary to obtain accurate results. In this article, we present an extensive study covering almost the entire spectrum of nitrogen shielding, from +400 to -50 ppm. The sum-over-states density functional perturbation theory (SOS-DFPT) has been used to calculate the shielding constant of 132 different N atoms. The potential of the various SOS-DFPT local approximations has been assessed through the comparison of N atoms that belong to similar molecular systems to experimental data. This procedure allows us to determine the margin or error to be considered in the SOS-DFPT calculation of the isotropic shielding for each type of N atom.

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