Systematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP method

Magnetic Resonance in Chemistry : MRC
Jürgen Gräfenstein, Dieter Cremer

Abstract

Criteria for analyzing the NMR spin-spin coupling mechanism were derived. Advantages and disadvantages of parallel- and post-processing analytical methods are discussed. An orbital decomposition into just one-orbital contributions provides less information than a decomposition into one-, two- and m-orbital effects. If just the last orbital in an orbital path leading from the perturbing to the responding nucleus is considered, the physics of the transport of spin information cannot be described. The theory of the J-OC-PSP (decomposition of J into Orbital Contributions using Orbital Currents and Partial Spin Polarization) is described to demonstrate the role of orbital contributions, orbital spin densities and orbital currents for the coupling mechanism. J-OC-PSP1 provides a decomposition into one- and two-orbital contributions with distinct physical reference (Ramsey perturbation of orbitals, steric exchange interactions, etc.) whereas J-OC-PSP2 introduces distinct orbital paths from perturbing to responding nucleus, clarifies the difference between active, passive and frozen orbitals and makes it possible to separate through-space from through-bond spin-spin coupling mechanism. Fermi contact coupling in hydrocarbons over more t...Continue Reading

Citations

Nov 13, 2007·The Journal of Chemical Physics·Jürgen Gräfenstein, Dieter Cremer
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Dieter Cremer, Jürgen Gräfenstein
May 8, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Stephan P A Sauer, Patricio F Provasi
May 15, 2009·Physical Chemistry Chemical Physics : PCCP·Patricio F Provasi, Stephan P A Sauer
Jul 15, 2006·The Journal of Physical Chemistry. a·Jürgen GräfensteinDieter Cremer

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