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Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra

Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra
Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin dynamics simulation algorithms and of the fact that the accuracy of quantum mechanical calculations of ESR parameters has improved to the point of quantitative correctness. Partial solutions are offered to the local minimum problem in spectral fitting and to the problem of spin interaction parameters (hyperfine couplings, chemical shifts, etc.) being very sensitive to vibrational excursions from the equilibrium geometry.

62-68
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065

Charnock, G.T.P., Krzystyniak, M. and Kuprov, Ilya (2012) Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra. Journal of Magnetic Resonance, 216, 62-68. (doi:10.1016/j.jmr.2012.01.003).

Record type: Article

Abstract

An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin dynamics simulation algorithms and of the fact that the accuracy of quantum mechanical calculations of ESR parameters has improved to the point of quantitative correctness. Partial solutions are offered to the local minimum problem in spectral fitting and to the problem of spin interaction parameters (hyperfine couplings, chemical shifts, etc.) being very sensitive to vibrational excursions from the equilibrium geometry.

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More information

Published date: March 2012
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 337139
URI: https://eprints.soton.ac.uk/id/eprint/337139
PURE UUID: 3c7e3437-ba9a-4bde-a6cc-5b45e9479596
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

Catalogue record

Date deposited: 19 Apr 2012 09:31
Last modified: 20 Jul 2019 00:42

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Contributors

Author: G.T.P. Charnock
Author: M. Krzystyniak
Author: Ilya Kuprov ORCID iD

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