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

G. T.P. Charnock, M. Krzystyniak, Ilya Kuprov

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)62-68
Number of pages7
JournalJOURNAL OF MAGNETIC RESONANCE
Volume216
DOIs
StatePublished - Mar 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Biochemistry
  • Nuclear and High Energy Physics
  • Condensed Matter Physics

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