Issue 38, 2016

Pseudocontact shifts from mobile spin labels

Abstract

This paper presents a detailed analysis of the pseudocontact shift (PCS) field induced by a mobile spin label that is viewed as a probability density distribution with an associated effective magnetic susceptibility anisotropy. It is demonstrated that non-spherically symmetric density can lead to significant deviations from the commonly used point dipole approximation for the PCS. Analytical and numerical solutions are presented for the general partial differential equation that describes the non-point case. It is also demonstrated that it is possible, with some reasonable approximations, to reconstruct paramagnetic centre probability distributions from the experimental PCS data.

Graphical abstract: Pseudocontact shifts from mobile spin labels

Supplementary files

Article information

Article type
Paper
Submitted
05 Aug 2016
Accepted
23 Aug 2016
First published
19 Sep 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2016,18, 26412-26422

Pseudocontact shifts from mobile spin labels

E. A. Suturina and I. Kuprov, Phys. Chem. Chem. Phys., 2016, 18, 26412 DOI: 10.1039/C6CP05437D

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