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NMR spectral fingerprint patterns as diagnostics for the unambiguous configurational analysis of the classic organo‐gelator 1,3:2,4‐dibenzylidene‐ d ‐sorbitol (DBS) and its derivatives
Author(s) -
SánchezPedregal Víctor M.,
Kertesz Miklos,
Weiss Richard G.,
NavarroVázquez Armando,
Cid María Magdalena
Publication year - 2021
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.5124
Subject(s) - chemistry , chemical shift , computational chemistry , scalar (mathematics) , sorbitol , basis (linear algebra) , fingerprint (computing) , nuclear magnetic resonance , organic chemistry , physics , geometry , mathematics , computer science , computer security
Abstract On the basis of experimental data and density functional theory (DFT) chemical shift and scalar coupling predictions, simple spectral nuclear magnetic resonance (NMR) fingerprint patterns have been established for the determination of the configuration in 1,3:2,4‐dibenzylidene‐ d ‐sorbitol (DBS), a classic low molecular weight gelator, and its derivatives. The results rigorously prove the orientation of the phenyl rings in DBS that had been previously assumed in the literature on the basis of thermodynamic arguments.