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

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• 作者：G.T.P. Charnock ; M. Krzystyniak ; Ilya Kuprov ; ^{ilya.kuprov@oerc.ox.ac.uk}
• 关键词：ESR ; Structure ; Direct fitting
• 刊名：Journal of Magnetic Resonance
• 出版年：2012
• 期刊代码：126_10907807
• 类别：ch
• 出版时间：March, 2012
• 卷：216
• 期：Complete
• 页码：62-68
• 文件大小：628 K

摘要

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.