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The influence of sulfur configuration in 1 H NMR chemical shifts of diasteromeric five‐membered cyclic sulfites
Author(s) -
ObregónMendoza Marco A.,
SánchezCastellanos Mariano,
Cuevas Gabriel,
Gnecco Dino,
Cassani Julia,
PovedaJaramillo Juan C.,
Reynolds William F.,
Enríquez Raúl G.
Publication year - 2017
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4524
Subject(s) - chemistry , chemical shift , sulfur , molecule , density functional theory , computational chemistry , carbon 13 nmr , nmr spectra database , proton nmr , atom (system on chip) , stereochemistry , crystallography , spectral line , organic chemistry , astronomy , computer science , physics , embedded system
The effect of the stereochemistry of the sulfur atom on 1 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 1 H and 13 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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