title: NMR investigation of methyl-2,4-dimethoxysalicylate: effect of solvent and temperature.
abstract: (1)H NMR and (13)C NMR of methyl-2,4-dimethoxysalicylate 2 was measured in chloroform-d at the temperature range of 220-330 K, in dimethyl sulfoxide-d(6) at the temperature range of 300-400 K and in a polar protic solvent (CD(3)OD) at 300 K. The structure of 2 in liquid phase (solvent) is compared with those in solid phase (X-ray) and in the gas phase (quantum mechanical calculations). The relationship between molecular geometry, (1)H NMR chemical shift and W coupling of involved protons has a complex nature, but hydrogen bonds [C=O...H-O and C=O...H-CH(2)O] strength is the principle factor.
authors.affiliation: Department of Chemistry, Isfahan University of Technology, P.O. Box 84155, Isfahan, Iran. dabbagh@cc.iut.ac.ir
authors.forename: Hossein A
authors.initials: HA
authors.lastname: Dabbagh
authors.forename: Alireza C
authors.initials: AC
authors.lastname: Najafi
authors.forename: Nader
authors.initials: N
authors.lastname: Noroozi-Pesyan
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D012459:Salicylates / Q000032:analysis / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013696:Temperature
chemical_list: D012459:Salicylates; D012997:Solvents