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    14,15N NMR Shielding Constants from Density Functional Theory


    Fadda, Elisa and Casida, Mark E. and Salahub, Dennis R. (2003) 14,15N NMR Shielding Constants from Density Functional Theory. Journal of Physical Chemistry A, 107 (46). pp. 9924-9930. ISSN 1089-5639

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    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 of error to be considered in the SOS−DFPT calculation of the isotropic shieldings for each type of N atom.

    Item Type: Article
    Keywords: 14,15N NMR Shielding Constants; Density Functional Theory; nuclear magnetic resonance; NMR; shielding parameters;
    Academic Unit: Faculty of Science and Engineering > Chemistry
    Item ID: 7830
    Identification Number: https://doi.org/10.1021/jp0346099
    Depositing User: Elisa Fadda
    Date Deposited: 30 Jan 2017 15:08
    Journal or Publication Title: Journal of Physical Chemistry A
    Publisher: American Chemical Society
    Refereed: Yes
    URI:

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