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.
| Original language | English |
|---|---|
| Pages (from-to) | 26412-26422 |
| Number of pages | 11 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 18 |
| Issue number | 38 |
| DOIs | |
| Publication status | Published - 16 Oct 2016 |
Funding
This work was made possible by a grant from EPSRC (EP/N006895/1). Stimulating discussions with Thomas Huber, Alexander Karabanov, Claudio Luchinat, Gottfried Otting and David Parker are gratefully acknowledged.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry