Pseudocontact shifts from mobile spin labels
Pseudocontact shifts from mobile spin labels
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.
26412-26422
Suturina, Elizaveta
24dd007d-949a-4852-99d1-ea42b00103ef
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
19 September 2016
Suturina, Elizaveta
24dd007d-949a-4852-99d1-ea42b00103ef
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Suturina, Elizaveta and Kuprov, Ilya
(2016)
Pseudocontact shifts from mobile spin labels.
Physical Chemistry Chemical Physics, 18 (38), .
(doi:10.1039/C6CP05437D).
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.
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c6cp05437d.pdf
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Accepted/In Press date: 23 August 2016
e-pub ahead of print date: 2016
Published date: 19 September 2016
Organisations:
Electrochemistry, Magnetic Resonance
Identifiers
Local EPrints ID: 402302
URI: http://eprints.soton.ac.uk/id/eprint/402302
ISSN: 1463-9076
PURE UUID: f93ff661-f9ca-44fc-85b1-5c5eac0c95aa
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Date deposited: 04 Nov 2016 15:28
Last modified: 15 Mar 2024 03:43
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Author:
Elizaveta Suturina
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