The influence of sulfur configuration in 1 H NMR chemical shifts of diasteromeric five-membered cyclic sulfites

The influence of sulfur configuration in 1 H NMR chemical shifts of diasteromeric five-membered cyclic sulfites

The effect of the stereochemistry of the sulfur atom on H chemical shifts of the diasteromeric pair of cyclic sulfites of 4-[methoxy(4-nitrophenyl)methyl]-5-phenyl-1,3,2-dioxathiolan-2-oxide was investigated. The complete H and C NMR spectral assignment was achieved by the use of one-dimensional and...

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Bibliographic Details
Published in:Magnetic resonance in chemistry Vol. 55; no. 3; pp. 233 - 238
Main Authors: Obregón-Mendoza, Marco A, Sánchez-Castellanos, Mariano, Cuevas, Gabriel, Gnecco, Dino, Cassani, Julia, Poveda-Jaramillo, Juan C, Reynolds, William F, Enríquez, Raúl G
Format: Journal Article
Language:English
Published: England 01-03-2017
Subjects:
electron delocalization index
NMR characterization
cyclic sulfites
1,3,2-dioxathiolan-2-oxides
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Summary:The effect of the stereochemistry of the sulfur atom on H chemical shifts of the diasteromeric pair of cyclic sulfites of 4-[methoxy(4-nitrophenyl)methyl]-5-phenyl-1,3,2-dioxathiolan-2-oxide was investigated. The complete H and C NMR spectral assignment was achieved by the use of one-dimensional and two-dimensional NMR techniques in combination with X-ray data. A correlation of experimental data with theoretical calculations of chemical shift tensors using density functional theory and topological theory of atoms in molecules was made. Copyright © 2016 John Wiley & Sons, Ltd.
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ISSN:0749-1581
1097-458X
DOI:10.1002/mrc.4524