Dynamic NMR under nonstationary conditions: Theoretical model, numerical calculation, and potential of application

An expression has been derived for the time dependence of the NMR line shape for systems with multi-site chemical exchange in the absence of spin-spin coupling, in a zero saturation limit. The dynamics of variation of the NMR line shape with time is considered in detail for the case of two-site chem...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-08, Vol.145 (5), p.054201-054201
Main Authors: Babailov, S. P., Purtov, P. A., Fomin, E. S.
Format: Article
Language:English
Subjects:
Computer simulation
COMPUTERIZED SIMULATION
Exchanging
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Line shape
Magma
Mathematical analysis
Mathematical models
Mathematical programming
NMR
NMR SPECTRA
NUCLEAR MAGNETIC RESONANCE
Organic chemistry
Physics
Spin-spin coupling
TIME DEPENDENCE
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Summary:An expression has been derived for the time dependence of the NMR line shape for systems with multi-site chemical exchange in the absence of spin-spin coupling, in a zero saturation limit. The dynamics of variation of the NMR line shape with time is considered in detail for the case of two-site chemical exchange. Mathematical programs have been designed for numerical simulation of the NMR spectra of chemical exchange systems. The analytical expressions obtained are useful for NMR line shape simulations for systems with photoinduced chemical exchange.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4959592