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Comparison of density functional theory models' ability to reproduce experimental13C-NMR shielding values

✍ Scribed by Wiberg, Kenneth B.

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 178 KB
Volume: 20
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199909)20:12<1299::aid-jcc10>3.0.co;2-f

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✦ Synopsis

The ability of several density functionals to reproduce experimental 13 C-NMR shielding was examined, and it was found that the Ž . MPW1PW91 hybrid functional with the 6-311qG 2d,p basis set gave generally good agreement with the observed isotropic shielding values. The MP2rGIAO procedure was not as successful, leading to significant underestimation of the paramagnetic terms in most cases. All of the models reproduced the trends in the tensor components of the chemical shift. MPW1PW91 gave smaller errors with the saturated groups, and the two models were comparable for the other groups that were studied.

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✍ Georg Schreckenbach; Tom Ziegler 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 253 KB 👁 2 views

This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ž . including atomic orbitals GIAO is given.