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Issue 37, 2014
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A partial differential equation for pseudocontact shift

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Abstract

It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density. The equation enables straightforward PCS prediction and analysis in systems with delocalized unpaired electrons, particularly for the nuclei located in their immediate vicinity. It is also shown that the probability density of the unpaired electron may be extracted, using a regularization procedure, from PCS data.

Graphical abstract: A partial differential equation for pseudocontact shift

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Publication details

The article was received on 15 Jul 2014, accepted on 31 Jul 2014 and first published on 04 Aug 2014


Article type: Paper
DOI: 10.1039/C4CP03106G
Citation: Phys. Chem. Chem. Phys., 2014,16, 20184-20189
  • Open access: Creative Commons BY license
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    A partial differential equation for pseudocontact shift

    G. T. P. Charnock and I. Kuprov, Phys. Chem. Chem. Phys., 2014, 16, 20184
    DOI: 10.1039/C4CP03106G

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

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