Pseudocontact shifts from mobile spin labels

Elizaveta A. Suturina, Ilya Kuprov

Research output: Contribution to journalReview articlepeer-review

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 languageEnglish
Pages (from-to)26412-26422
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number38
DOIs
StatePublished - 2016
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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