Issue 37, 2014

A partial differential equation for pseudocontact shift

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

Article information

Article type
Paper
Submitted
15 Jul 2014
Accepted
31 Jul 2014
First published
04 Aug 2014
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2014,16, 20184-20189

Author version available

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. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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