Computational modeling demonstrates mathematical relationships between spectral line shapes and nuclear exchange rates, facilitating kinetic and thermodynamic parameter estimation.
The appearance of nuclear magnetic resonance spectra of systems of nuclei in which exchange of magnetic environment occurs, both for intra- and inter-molecular cases, has been related to the exchange rate, yielding methods whereby parameters of kinetic nnd thermodynamic interest may be easily obtained. Computer programs have been written for the IBM 7094 which compute the spectra for certain simple systems of exchanging nuclei.
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J. L. Beauchamp (2026) studied this question.
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