title: Scalar coupling across the hydrogen bond in 1,3- and 1,4-diols.
abstract: [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.
authors.affiliation: Department of Chemistry, Pomona College, 645 North College Avenue, Claremont, California 91711, USA.
authors.forename: M
authors.initials: M
authors.lastname: Fierman
authors.forename: A
authors.initials: A
authors.lastname: Nelson
authors.forename: S I
authors.initials: SI
authors.lastname: Khan
authors.forename: M
authors.initials: M
authors.lastname: Barfield
authors.forename: D J
authors.initials: DJ
authors.lastname: O'Leary
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011487:Protein Conformation; D014961:X-Ray Diffraction
chemical_list: D000438:Alcohols