Analysis of Electron Correlation Effects and Contributions of NMR J-Couplings from Occupied Localized Molecular Orbitals

Natalia Zarycz, Gustavo A. Aucar
  • The Journal of Physical Chemistry A, February 2012, American Chemical Society (ACS)
  • DOI: 10.1021/jp209850z

Electron correlation effects on J-couplings from localized MOs

What is it about?

Accurate reproduction of magnetic molecular properties requires that electron correlation should be introduced. It may be the case that such effects becomes the most important, meaning that otherwise results of calculations are non-sense. In this article we show how important are such effects on J-couplings of small-sized and saturated compounds by applying Localized MOs to calculate them at the SOPPA level of approach.

Why is it important?

We were able to analyze NMR J-couplings by considering localized MOs at second-order polarization propagator approach. It means that we can learn about how important are different molecular fragments to the total J-couplings. Furthermore we have shown that the SOPPA level of approach is not invariant under unitary transformations (it should be the case in a well defined formalism). This is a weakness though not as important as to dismiss its use as an strong theoretical device.

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http://dx.doi.org/10.1021/jp209850z

The following have contributed to this page: Gustavo Adolfo Aucar