Total lineshape analysis of α-tetrahydrofuroic acid ¹H NMR spectra

2022/09/08 by A.I. Nichugovskiy, Nichugovskiy, Artemiy I., Dmitry Cheshkov +1
Biochemistry, Genetics and Molecular Biology · Chemistry · #Analytical Chemistry and Chromatography #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Metabolomics and Mass Spectrometry Studies #Molecular spectroscopy and chirality

paper · pdf · doi:10.48550/arxiv.2209.03708

openalex publication_date 2022/09/08 · openalex created_date 2022/09/30 · openalex updated_date 2026/07/28

Abstract

The 1H NMR spectra of L-proline oxygen analogous, alpha-tetrahydrofuroic acid, 7-spins nonsymmetric spin system with strongly pronounced non-first order effects were analyzed by ANATOLIA total lineshape fitting. A close agreement of theoretical and experimental spectra (with R-Factor values bellow 5%) was achieved and accurate values of coupling constant were obtained. The carboxylic substituent disrupts tetrahydrofuran symmetry and allows to unambiguously determine the typical values of geminal coupling constants in oxygen-containing saturated five-membered ring systems.

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