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.
Víctor M Sánchez-PedregalMiklos KerteszRichard G WeissArmando Navarro-VázquezMaría Magdalena CidPublished in: Magnetic resonance in chemistry : MRC (2021)
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.
Keyphrases
- density functional theory
- magnetic resonance
- deep brain stimulation
- molecular dynamics
- optical coherence tomography
- high resolution
- solid state
- systematic review
- contrast enhanced
- structure activity relationship
- dual energy
- electronic health record
- quality control
- big data
- room temperature
- solid phase extraction
- computed tomography
- magnetic resonance imaging
- molecular docking
- data analysis
- aqueous solution
- deep learning