TITLE

Sum-over-states density functional perturbation theory: Prediction of reliable 13C, 15N, and 17O nuclear magnetic resonance chemical shifts

AUTHOR(S)
Olsson, Lars; Cremer, Dieter
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/22/1996, Vol. 105 Issue 20, p8995
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Sum-over-states density functional perturbation theory (SOS-DFPT) has been used to calculate 13C, 15N, and 17O NMR chemical shifts of 20 molecules, for which accurate experimental gas-phase values are available. Compared to Hartree–Fock (HF), SOS-DFPT leads to improved chemical shift values and approaches the degree of accuracy obtained with second order Mo\ller–Plesset perturbation theory (MP2). This is particularly true in the case of 15N chemical shifts where SOS-DFPT performs even better than MP2. Additional improvements of SOS-DFPT chemical shifts can be obtained by empirically correcting diamagnetic and paramagnetic contributions to compensate for deficiencies which are typical of DFT. © 1996 American Institute of Physics.
ACCESSION #
7639890

 

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