C-REDOR curves of extended spin systems |
| |
| Institution: | 1. Deutsches Textilforschungszentrum Nord-West gGmbH, Krefeld, Germany;2. Institute of Physical Chemistry and Center for Nano Integration, Duisburg-Essen, Germany;3. Reutlingen University, Textile and Design, Reutlingen, Germany;1. State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China;2. Laboratory of Green Chemistry and Process, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China;3. University of Chinese Academy of Sciences, Beijing 100049, PR China;1. Crystal Growth Lab, Faculty of Physics, Semnan University, Semnan, Iran;2. Supermaterials Research Lab. (SRL), Department of Physics, University of Tehran, North Kargar Ave., P.O. Box 14395-547, Tehran, Iran;3. Faculty of Chemistry, Semnan University, Semnan, Iran;1. Research Institute of Special Chemicals, Taiyuan University of Technology, Taiyuan 030024, PR China;2. School of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, PR China;1. Key Laboratory of Inorganic Functional Material and Device, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai, 200050, China;2. Institute of Molecules and Materials of Le Mans (IMMM) – UMR – CNRS 6283, Le Mans Université, 72085, Le Mans Cedex 9, France;3. University of Chinese Academy of Sciences, Beijing, 100039, China |
| |
| Abstract: | The convergence of simulated C-REDOR curves of (infinitely) large spin systems is investigated with respect to the number of spins considered in the calculations. Taking a sufficiently large number of spins (>20,000 spins) into account enables the simulation of converged C-REDOR curves over the entire time period and not only the initial regime. The calculations are based on an existing approximation within first order average Hamiltonian theory (AHT), which assumes the absence of homonuclear dipole–dipole interactions. The C-REDOR experiment generates an average Hamiltonian close to the idealized AHT behavior even for multiple spin systems including multiple homonuclear dipole–dipole interactions which is shown from numerically exact calculations of the spin dynamics. Experimentally it is shown that calculations accurately predict the full, experimental C-REDOR curves of the multi-spin systems 31P–19F in apatite, 31P–1H in potassium trimetaphosphimate and 1H–31P in potassium dihydrogen phosphate. We also present 13C–1H and 15N–1H data for the organic compounds glycine, l-alanine and l-histidine hydrochloride monohydrate which require consideration of molecular motion. Furthermore, we investigated the current limits of the method from systematic errors and we suggest a simple way to calculate errors for homogeneous and heterogeneous samples from experimental data. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
