title: Substituent effects on 15N and 13C NMR chemical shifts of 3-phenylisoxazoles: a theoretical and spectroscopic study.
abstract: The synthesis and assignment of 15N and 13C NMR signals of the isoxazole ring in a series of para-substituted 3-phenyl derivatives are reported. DFT calculations of 15N and 13C chemical shifts are presented and compared to observed values. Substituent effects are interpreted in terms of the Hammett correlation and calculated bond orders.
authors.affiliation: Department of Chemistry, Williams College, Williamstown, MA 01267-2692, USA.
authors.forename: Mark H
authors.initials: MH
authors.lastname: Schofield
authors.forename: Marie-Adele
authors.initials: MA
authors.lastname: Sorel
authors.forename: Ryan J
authors.initials: RJ
authors.lastname: Manalansan
authors.forename: David P
authors.initials: DP
authors.lastname: Richardson
authors.forename: J Hodge
authors.initials: JH
authors.lastname: Markgraf
mesh_terms: D002247:Carbon Isotopes / Q000032:analysis; D007555:Isoxazoles / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D009587:Nitrogen Isotopes / Q000032:analysis
chemical_list: D002247:Carbon Isotopes; D007555:Isoxazoles; D009587:Nitrogen Isotopes