Scalar Coupling Across the Hydrogen Bond in 1,3- and 1,4-Diols
| Autor: | Daniel J. O'Leary, Matthew B. Fierman, Saeed I. Khan, Alshakim Nelson, Michael Barfield |
|---|---|
| Rok vydání: | 2000 |
| Předmět: |
Models
Molecular Coupling constant Magnetic Resonance Spectroscopy Protein Conformation Chemistry Hydrogen bond Organic Chemistry Hydrogen Bonding Biochemistry Molecular physics Spectral line Scalar coupling X-Ray Diffraction Computational chemistry Alcohols Nucleic Acid Conformation Order (group theory) Physical and Theoretical Chemistry Perturbation theory Two-dimensional nuclear magnetic resonance spectroscopy |
| Zdroj: | Organic Letters. 2:2077-2080 |
| ISSN: | 1523-7052 1523-7060 |
| DOI: | 10.1021/ol0060679 |
| Popis: | [reaction: see text] Scalar coupling between hydroxyl groups sharing a 1,4- or 1, 3-intramolecular hydrogen bond can be readily detected using standard 2D NMR techniques. Analyses of isotopically perturbed 2D J-resolved spectra have revealed (h2)J to be on the order of 0.3 Hz in systems such as diols 2 and 3. A standard 2D COSY experiment, modified to detect small coupling constants, is shown to be a convenient method for detecting (h2)J in these systems. Couplings derived from density functional finite perturbation theory (DFT/FPT) are found to be in general agreement with experimental data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|